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42307-45-9 molecular structure
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methyl (2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

ChemBase ID: 41897
Molecular Formular: C17H16O3
Molecular Mass: 268.30714
Monoisotopic Mass: 268.10994437
SMILES and InChIs

SMILES:
C(=C\c1c(OC)cccc1)(/C(=O)OC)\c1ccccc1
Canonical SMILES:
COC(=O)/C(=C/c1ccccc1OC)/c1ccccc1
InChI:
InChI=1S/C17H16O3/c1-19-16-11-7-6-10-14(16)12-15(17(18)20-2)13-8-4-3-5-9-13/h3-12H,1-2H3/b15-12+
InChIKey:
UUSSHPCKCXANHC-NTCAYCPXSA-N

Cite this record

CBID:41897 http://www.chembase.cn/molecule-41897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
IUPAC Traditional name
methyl (2E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
Synonyms
Methyl 3-(2-methoxyphenyl)-2-phenylacrylate
CAS Number
42307-45-9
MDL Number
MFCD03001272
PubChem SID
162046660
PubChem CID
5706849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5706849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.02573  LogD (pH = 7.4) 4.02573 
Log P 4.02573  Molar Refractivity 78.7443 cm3
Polarizability 30.474878 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
102 - 103 °C expand Show data source
102-103°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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