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162103659 molecular structure
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2-[(2Z)-3-[4-(benzyloxy)-3-methoxyphenyl]-2-chloroprop-2-enamido]benzoic acid

ChemBase ID: 71181
Molecular Formular: C24H20ClNO5
Molecular Mass: 437.8723
Monoisotopic Mass: 437.10300043
SMILES and InChIs

SMILES:
C(=O)(c1c(cccc1)NC(=O)/C(=C/c1cc(c(cc1)OCc1ccccc1)OC)/Cl)O
Canonical SMILES:
COc1cc(ccc1OCc1ccccc1)/C=C(/C(=O)Nc1ccccc1C(=O)O)\Cl
InChI:
InChI=1S/C24H20ClNO5/c1-30-22-14-17(11-12-21(22)31-15-16-7-3-2-4-8-16)13-19(25)23(27)26-20-10-6-5-9-18(20)24(28)29/h2-14H,15H2,1H3,(H,26,27)(H,28,29)/b19-13-
InChIKey:
ASGHMJIIXMTOGM-UYRXBGFRSA-N

Cite this record

CBID:71181 http://www.chembase.cn/molecule-71181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2Z)-3-[4-(benzyloxy)-3-methoxyphenyl]-2-chloroprop-2-enamido]benzoic acid
IUPAC Traditional name
2-[(2Z)-3-[4-(benzyloxy)-3-methoxyphenyl]-2-chloroprop-2-enamido]benzoic acid
Synonyms
2-[3-(4-Benzyloxy-3-methoxy-phenyl)-2-chloro-acryloylamino]-benzoic acid
PubChem SID
162103659
PubChem CID
44276103

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076774 external link Add to cart Please log in.
Data Source Data ID
PubChem 44276103 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.549125  H Acceptors
H Donor LogD (pH = 5.5) 3.731654 
LogD (pH = 7.4) 2.3159287  Log P 5.676054 
Molar Refractivity 120.9237 cm3 Polarizability 45.275887 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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