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164265994 molecular structure
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2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

ChemBase ID: 210084
Molecular Formular: C27H28N2O7
Molecular Mass: 492.52042
Monoisotopic Mass: 492.18965125
SMILES and InChIs

SMILES:
c1(c2c([nH]c1)ccc(c2)O)CC(NC(=O)C(Oc1cc2oc(=O)cc(c2cc1)CCCC)C)C(=O)O
Canonical SMILES:
CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
InChI:
InChI=1S/C27H28N2O7/c1-3-4-5-16-11-25(31)36-24-13-19(7-8-20(16)24)35-15(2)26(32)29-23(27(33)34)10-17-14-28-22-9-6-18(30)12-21(17)22/h6-9,11-15,23,28,30H,3-5,10H2,1-2H3,(H,29,32)(H,33,34)
InChIKey:
QKQANAPOAKDCJR-UHFFFAOYSA-N

Cite this record

CBID:210084 http://www.chembase.cn/molecule-210084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
IUPAC Traditional name
2-{2-[(4-butyl-2-oxochromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem SID
164265994
PubChem CID
4836232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4166815  H Acceptors
H Donor LogD (pH = 5.5) 2.1488893 
LogD (pH = 7.4) 0.81890124  Log P 4.2205405 
Molar Refractivity 131.6591 cm3 Polarizability 51.918156 Å3
Polar Surface Area 137.95 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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