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164238377 molecular structure
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4-{[(1Z)-3-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-3-oxoprop-1-en-1-yl]amino}benzoic acid

ChemBase ID: 182467
Molecular Formular: C16H15NO5
Molecular Mass: 301.294
Monoisotopic Mass: 301.09502259
SMILES and InChIs

SMILES:
C1(=C(O)CCCC1=O)C(=O)/C=C\Nc1ccc(C(=O)O)cc1
Canonical SMILES:
OC(=O)c1ccc(cc1)N/C=C\C(=O)C1=C(O)CCCC1=O
InChI:
InChI=1S/C16H15NO5/c18-12-2-1-3-13(19)15(12)14(20)8-9-17-11-6-4-10(5-7-11)16(21)22/h4-9,17-18H,1-3H2,(H,21,22)/b9-8-
InChIKey:
GWEYQUFCYXXYGU-HJWRWDBZSA-N

Cite this record

CBID:182467 http://www.chembase.cn/molecule-182467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(1Z)-3-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-3-oxoprop-1-en-1-yl]amino}benzoic acid
IUPAC Traditional name
4-{[(1Z)-3-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-3-oxoprop-1-en-1-yl]amino}benzoic acid
PubChem SID
164238377
PubChem CID
1753697

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1753697 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.8338974  Molar Refractivity 82.8845 cm3
Polarizability 29.970688 Å3 Polar Surface Area 103.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.5677993  H Acceptors
H Donor LogD (pH = 5.5) -0.9534548 
LogD (pH = 7.4) -4.1814733 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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