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1261912-21-3 molecular structure
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4-[3-(benzyloxy)phenyl]-3-fluorobenzoic acid

ChemBase ID: 291178
Molecular Formular: C20H15FO3
Molecular Mass: 322.3297032
Monoisotopic Mass: 322.10052256
SMILES and InChIs

SMILES:
O=C(c1ccc(c2cccc(OCc3ccccc3)c2)c(F)c1)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)F)c1cccc(c1)OCc1ccccc1
InChI:
InChI=1S/C20H15FO3/c21-19-12-16(20(22)23)9-10-18(19)15-7-4-8-17(11-15)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23)
InChIKey:
MLUFTTSUDFBEAM-UHFFFAOYSA-N

Cite this record

CBID:291178 http://www.chembase.cn/molecule-291178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(benzyloxy)phenyl]-3-fluorobenzoic acid
IUPAC Traditional name
4-[3-(benzyloxy)phenyl]-3-fluorobenzoic acid
Synonyms
3'-(Benzyloxy)-2-fluoro-[1,1'-biphenyl]-4-carboxylic acid
CAS Number
1261912-21-3
MDL Number
MFCD18322869
PubChem SID
180676709
PubChem CID
53228690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230864 Please log in.
Data Source Data ID
PubChem 53228690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.826017  H Acceptors
H Donor LogD (pH = 5.5) 3.3104863 
LogD (pH = 7.4) 1.7373168  Log P 4.987558 
Molar Refractivity 89.7426 cm3 Polarizability 35.358555 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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INTERNET

INTERNET

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