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2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide
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ChemBase ID:
153639
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Molecular Formular:
C20H20N2O3
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Molecular Mass:
336.3844
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Monoisotopic Mass:
336.14739251
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SMILES and InChIs
SMILES:
c1ccc(cc1)CCCCNC(=O)/C(=C\c1ccc(c(c1)O)O)/C#N
Canonical SMILES:
N#C/C(=C/c1ccc(c(c1)O)O)/C(=O)NCCCCc1ccccc1
InChI:
InChI=1S/C20H20N2O3/c21-14-17(12-16-9-10-18(23)19(24)13-16)20(25)22-11-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,23-24H,4-5,8,11H2,(H,22,25)
InChIKey:
GWCNJMUSWLTSCW-UHFFFAOYSA-N
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Cite this record
CBID:153639 http://www.chembase.cn/molecule-153639.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide
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IUPAC Traditional name
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2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide
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Synonyms
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N-(4-Phenylbutyl)-3,4-dihydroxybenzylidenecyanoacetamide
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Tyrphostin B56
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Tyrphostin AG 556
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.400118
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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3.6592793
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LogD (pH = 7.4)
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3.6189044
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Log P
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3.6598194
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Molar Refractivity
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97.3638 cm3
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Polarizability
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36.665863 Å3
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Polar Surface Area
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93.35 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
T4943
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Biochem/physiol Actions Highly selective EGFR protein tyrosine kinase inhibitor. |
PATENTS
PATENTS
PubChem Patent
Google Patent