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914458-31-4 molecular structure
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2-(3-fluorophenyl)-4-(naphthalene-1-carbonyl)-1-pentyl-1H-pyrrole

ChemBase ID: 290177
Molecular Formular: C26H24FNO
Molecular Mass: 385.4732632
Monoisotopic Mass: 385.18419261
SMILES and InChIs

SMILES:
O=C(c1cn(CCCCC)c(c2cccc(F)c2)c1)c1c2ccccc2ccc1
Canonical SMILES:
CCCCCn1cc(cc1c1cccc(c1)F)C(=O)c1cccc2c1cccc2
InChI:
InChI=1S/C26H24FNO/c1-2-3-6-15-28-18-21(17-25(28)20-11-7-12-22(27)16-20)26(29)24-14-8-10-19-9-4-5-13-23(19)24/h4-5,7-14,16-18H,2-3,6,15H2,1H3
InChIKey:
OCOICOMCAJNSCA-UHFFFAOYSA-N

Cite this record

CBID:290177 http://www.chembase.cn/molecule-290177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-fluorophenyl)-4-(naphthalene-1-carbonyl)-1-pentyl-1H-pyrrole
IUPAC Traditional name
2-(3-fluorophenyl)-4-(naphthalene-1-carbonyl)-1-pentylpyrrole
Synonyms
(5-(3-Fluorophenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CAS Number
914458-31-4
PubChem SID
180675708
PubChem CID
44418331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228512 Please log in.
Data Source Data ID
PubChem 44418331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.204032  LogD (pH = 7.4) 7.204032 
Log P 7.204032  Molar Refractivity 116.4439 cm3
Polarizability 47.038326 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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