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164280491 molecular structure
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N-[(4-methoxyphenyl)methyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

ChemBase ID: 224581
Molecular Formular: C25H27NO5
Molecular Mass: 421.48558
Monoisotopic Mass: 421.18892297
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
InChI:
InChI=1S/C25H27NO5/c1-16(2)15-30-20-9-10-21-17(3)22(25(28)31-23(21)13-20)11-12-24(27)26-14-18-5-7-19(29-4)8-6-18/h5-10,13H,1,11-12,14-15H2,2-4H3,(H,26,27)
InChIKey:
NWNYZYHPAOVPEU-UHFFFAOYSA-N

Cite this record

CBID:224581 http://www.chembase.cn/molecule-224581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-methoxyphenyl)methyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
IUPAC Traditional name
N-[(4-methoxyphenyl)methyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide
PubChem SID
164280491
PubChem CID
52905113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.9694195  H Acceptors
H Donor LogD (pH = 5.5) 3.847675 
LogD (pH = 7.4) 3.8476753  Log P 3.8476753 
Molar Refractivity 118.7577 cm3 Polarizability 46.02182 Å3
Polar Surface Area 73.86 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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