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423754-20-5 molecular structure
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(2E)-3-{4-[(2-fluorophenyl)methoxy]phenyl}prop-2-enoic acid

ChemBase ID: 311366
Molecular Formular: C16H13FO3
Molecular Mass: 272.2710232
Monoisotopic Mass: 272.0848725
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1ccc(OCc2c(F)cccc2)cc1)O
Canonical SMILES:
OC(=O)/C=C/c1ccc(cc1)OCc1ccccc1F
InChI:
InChI=1S/C16H13FO3/c17-15-4-2-1-3-13(15)11-20-14-8-5-12(6-9-14)7-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-7+
InChIKey:
QISKGXAMXJUFSG-JXMROGBWSA-N

Cite this record

CBID:311366 http://www.chembase.cn/molecule-311366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-{4-[(2-fluorophenyl)methoxy]phenyl}prop-2-enoic acid
IUPAC Traditional name
(2E)-3-{4-[(2-fluorophenyl)methoxy]phenyl}prop-2-enoic acid
Synonyms
(2E)-3-{4-[(2-fluorobenzyl)oxy]phenyl}acrylic acid
CAS Number
423754-20-5
MDL Number
MFCD02212698

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2240872  LogD (pH = 7.4) 0.62360513 
Log P 3.84559  Molar Refractivity 74.3521 cm3
Polarizability 27.962841 Å3 Polar Surface Area 46.53 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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