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162214380 molecular structure
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3-(7-methoxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid

ChemBase ID: 120027
Molecular Formular: C19H16O5
Molecular Mass: 324.32734
Monoisotopic Mass: 324.09977361
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1)cc(c(c2)CCC(=O)O)OC)c1ccccc1
Canonical SMILES:
COc1cc2oc(=O)cc(c2cc1CCC(=O)O)c1ccccc1
InChI:
InChI=1S/C19H16O5/c1-23-16-11-17-15(9-13(16)7-8-18(20)21)14(10-19(22)24-17)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,20,21)
InChIKey:
SJBWTUCBGAUSSF-UHFFFAOYSA-N

Cite this record

CBID:120027 http://www.chembase.cn/molecule-120027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(7-methoxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
IUPAC Traditional name
3-(7-methoxy-2-oxo-4-phenylchromen-6-yl)propanoic acid
Synonyms
3-(7-methoxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
PubChem SID
162214380
PubChem CID
30850444

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 30850444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7298207  H Acceptors
H Donor LogD (pH = 5.5) 1.3712085 
LogD (pH = 7.4) -0.15200832  Log P 3.1412039 
Molar Refractivity 97.4731 cm3 Polarizability 33.84237 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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