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164256034 molecular structure
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4-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

ChemBase ID: 200124
Molecular Formular: C25H23NO6
Molecular Mass: 433.45322
Monoisotopic Mass: 433.15253746
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCCC(=O)O
Canonical SMILES:
O=C(NCCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
InChI:
InChI=1S/C25H23NO6/c1-15-17(9-10-23(27)26-11-5-8-24(28)29)25(30)32-22-13-21-19(12-18(15)22)20(14-31-21)16-6-3-2-4-7-16/h2-4,6-7,12-14H,5,8-11H2,1H3,(H,26,27)(H,28,29)
InChIKey:
WJKSGRQJLJMZDA-UHFFFAOYSA-N

Cite this record

CBID:200124 http://www.chembase.cn/molecule-200124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
IUPAC Traditional name
4-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)butanoic acid
PubChem SID
164256034
PubChem CID
1805135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1805135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.381307  H Acceptors
H Donor LogD (pH = 5.5) 2.1250727 
LogD (pH = 7.4) 0.3715899  Log P 3.2739398 
Molar Refractivity 117.2903 cm3 Polarizability 47.472942 Å3
Polar Surface Area 105.84 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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