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4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-(propan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
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ChemBase ID:
160883
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Molecular Formular:
C26H24FNO5
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Molecular Mass:
449.4708632
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Monoisotopic Mass:
449.16385109
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SMILES and InChIs
SMILES:
C12(C(C(OC1(C(C)C)O)(c1ccc(cc1)F)O)(c1ccccc1)O2)C(=O)Nc1ccccc1
Canonical SMILES:
Fc1ccc(cc1)C1(O)OC(C2(C1(O2)c1ccccc1)C(=O)Nc1ccccc1)(O)C(C)C
InChI:
InChI=1S/C26H24FNO5/c1-17(2)25(30)24(22(29)28-21-11-7-4-8-12-21)23(32-24,18-9-5-3-6-10-18)26(31,33-25)19-13-15-20(27)16-14-19/h3-17,30-31H,1-2H3,(H,28,29)
InChIKey:
NNEBPPHOMFPLDK-UHFFFAOYSA-N
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Cite this record
CBID:160883 http://www.chembase.cn/molecule-160883.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-(propan-2-yl)-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
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IUPAC Traditional name
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4-(4-fluorophenyl)-2,4-dihydroxy-2-isopropyl-N,5-diphenyl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
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Synonyms
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4-(4-Fluorophenyl)-2,4-dihydroxy-2-(1-methylethyl)-N,5-diphenyl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide
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Atorvastatin Epoxy Tetrahydrofuran Impurity
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.854298
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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5.380007
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LogD (pH = 7.4)
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5.378504
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Log P
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5.380026
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Molar Refractivity
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119.2657 cm3
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Polarizability
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46.27708 Å3
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Polar Surface Area
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88.02 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent