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20890-72-6 molecular structure
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(2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoic acid

ChemBase ID: 41683
Molecular Formular: C16H14O3
Molecular Mass: 254.28056
Monoisotopic Mass: 254.09429431
SMILES and InChIs

SMILES:
C(=C\c1c(OC)cccc1)(/C(=O)O)\c1ccccc1
Canonical SMILES:
COc1ccccc1/C=C(\c1ccccc1)/C(=O)O
InChI:
InChI=1S/C16H14O3/c1-19-15-10-6-5-9-13(15)11-14(16(17)18)12-7-3-2-4-8-12/h2-11H,1H3,(H,17,18)/b14-11+
InChIKey:
SJSYJHLLBBSLIH-SDNWHVSQSA-N

Cite this record

CBID:41683 http://www.chembase.cn/molecule-41683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoic acid
IUPAC Traditional name
(2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoic acid
Synonyms
3-(2-Methoxyphenyl)-2-phenylacrylic acid
CAS Number
20890-72-6
MDL Number
MFCD01673866
PubChem SID
162046446
PubChem CID
1549559

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1549559 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.003439  H Acceptors
H Donor LogD (pH = 5.5) 2.1403224 
LogD (pH = 7.4) 0.4894087  Log P 3.6465027 
Molar Refractivity 73.9752 cm3 Polarizability 28.37213 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187 - 189 °C expand Show data source
187-189°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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