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164251463 molecular structure
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2-{4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}acetic acid

ChemBase ID: 195553
Molecular Formular: C24H20O5
Molecular Mass: 388.4126
Monoisotopic Mass: 388.13107374
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1C)cccc2)CC(=O)O
Canonical SMILES:
OC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)ccc2c1cccc2
InChI:
InChI=1S/C24H20O5/c1-14-7-8-16-5-3-4-6-19(16)21(14)13-28-17-9-10-18-15(2)20(12-23(25)26)24(27)29-22(18)11-17/h3-11H,12-13H2,1-2H3,(H,25,26)
InChIKey:
AVEOLXNIMODRHL-UHFFFAOYSA-N

Cite this record

CBID:195553 http://www.chembase.cn/molecule-195553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxo-2H-chromen-3-yl}acetic acid
IUPAC Traditional name
{4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]-2-oxochromen-3-yl}acetic acid
PubChem SID
164251463
PubChem CID
1749187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1749187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4592516  H Acceptors
H Donor LogD (pH = 5.5) 2.6415184 
LogD (pH = 7.4) 1.2851722  Log P 4.672332 
Molar Refractivity 109.0213 cm3 Polarizability 43.10536 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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