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164251565 molecular structure
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2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

ChemBase ID: 195655
Molecular Formular: C25H32ClNO3
Molecular Mass: 429.97948
Monoisotopic Mass: 429.20707157
SMILES and InChIs

SMILES:
C1(CC(=O)NCc2ccc(OC(C)C)cc2)(c2ccc(cc2)Cl)CC(OCC1)(C)C
Canonical SMILES:
O=C(CC1(CCOC(C1)(C)C)c1ccc(cc1)Cl)NCc1ccc(cc1)OC(C)C
InChI:
InChI=1S/C25H32ClNO3/c1-18(2)30-22-11-5-19(6-12-22)16-27-23(28)15-25(13-14-29-24(3,4)17-25)20-7-9-21(26)10-8-20/h5-12,18H,13-17H2,1-4H3,(H,27,28)
InChIKey:
QFXXLWVIGVAWMX-UHFFFAOYSA-N

Cite this record

CBID:195655 http://www.chembase.cn/molecule-195655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
IUPAC Traditional name
2-[4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-N-[(4-isopropoxyphenyl)methyl]acetamide
PubChem SID
164251565
PubChem CID
3465110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3465110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.036901  H Acceptors
H Donor LogD (pH = 5.5) 4.8782263 
LogD (pH = 7.4) 4.878227  Log P 4.878227 
Molar Refractivity 121.3635 cm3 Polarizability 47.565113 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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