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164256540 molecular structure
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2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid

ChemBase ID: 200630
Molecular Formular: C19H23NO6
Molecular Mass: 361.38902
Monoisotopic Mass: 361.15253746
SMILES and InChIs

SMILES:
c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(C(=O)O)CC
Canonical SMILES:
CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
InChI:
InChI=1S/C19H23NO6/c1-5-14(18(22)23)20-16(21)9-7-13-10(2)12-6-8-15(25-4)11(3)17(12)26-19(13)24/h6,8,14H,5,7,9H2,1-4H3,(H,20,21)(H,22,23)
InChIKey:
OHLPCNJMPWHYJG-UHFFFAOYSA-N

Cite this record

CBID:200630 http://www.chembase.cn/molecule-200630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid
IUPAC Traditional name
2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]butanoic acid
PubChem SID
164256540
PubChem CID
3824820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3824820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.534887  H Acceptors
H Donor LogD (pH = 5.5) 0.43080926 
LogD (pH = 7.4) -0.9757273  Log P 2.3889537 
Molar Refractivity 94.3809 cm3 Polarizability 36.497303 Å3
Polar Surface Area 101.93 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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