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14479-58-4 molecular structure
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methyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate

ChemBase ID: 77646
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
O=C(OC)/C(=C\c1ccc(cc1)OC)/C#N
Canonical SMILES:
COc1ccc(cc1)/C=C(\C(=O)OC)/C#N
InChI:
InChI=1S/C12H11NO3/c1-15-11-5-3-9(4-6-11)7-10(8-13)12(14)16-2/h3-7H,1-2H3
InChIKey:
MCFCPVVFVXSZSK-UHFFFAOYSA-N

Cite this record

CBID:77646 http://www.chembase.cn/molecule-77646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
IUPAC Traditional name
methyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
Synonyms
Methyl (2E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
Methyl trans-alpha-cyano-4-methoxycinnamate
4-[(1E)-2-Cyano-3-methoxy-3-oxoprop-1-en-1-yl]anisole
Methyl (E)-2-cyano-3-(4-methoxyphenyl)acrylate
CAS Number
14479-58-4
MDL Number
MFCD00630908
PubChem SID
162042518
PubChem CID
678477

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 678477 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.169501  LogD (pH = 7.4) 2.169501 
Log P 2.169501  Molar Refractivity 59.3458 cm3
Polarizability 22.497772 Å3 Polar Surface Area 59.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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