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164251484 molecular structure
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2-{[3-(carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}-2-phenylacetic acid

ChemBase ID: 195574
Molecular Formular: C20H16O7
Molecular Mass: 368.33684
Monoisotopic Mass: 368.08960285
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1C)ccc(c2)OC(C(=O)O)c1ccccc1)CC(=O)O
Canonical SMILES:
OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC(c1ccccc1)C(=O)O
InChI:
InChI=1S/C20H16O7/c1-11-14-8-7-13(9-16(14)27-20(25)15(11)10-17(21)22)26-18(19(23)24)12-5-3-2-4-6-12/h2-9,18H,10H2,1H3,(H,21,22)(H,23,24)
InChIKey:
NQHVNLINTKEZCO-UHFFFAOYSA-N

Cite this record

CBID:195574 http://www.chembase.cn/molecule-195574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[3-(carboxymethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}-2-phenylacetic acid
IUPAC Traditional name
{[3-(carboxymethyl)-4-methyl-2-oxochromen-7-yl]oxy}(phenyl)acetic acid
PubChem SID
164251484
PubChem CID
2954393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2954393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0311615  H Acceptors
H Donor LogD (pH = 5.5) -1.413685 
LogD (pH = 7.4) -3.9657683  Log P 2.859373 
Molar Refractivity 93.3598 cm3 Polarizability 36.26377 Å3
Polar Surface Area 110.13 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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