ethyl 2-{[6-butyl-4-oxo-3-(2-oxo-1,2-dihydropyridin-1-yl)-4H-chromen-7-yl]oxy}butanoate

• ChemBase ID: 181860
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(n2c(=O)cccc2)c(=O)c2c(oc1)cc(OC(C(=O)OCC)CC)c(c2)CCCC
• Canonical SMILES: CCCCc1cc2c(cc1OC(C(=O)OCC)CC)occ(c2=O)n1ccccc1=O
• InChI: InChI=1S/C24H27NO6/c1-4-7-10-16-13-17-21(14-20(16)31-19(5-2)24(28)29-6-3)30-15-18(23(17)27)25-12-9-8-11-22(25)26/h8-9,11-15,19H,4-7,10H2,1-3H3
• InChIKey: RJGIBZLYNNAYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[6-butyl-4-oxo-3-(2-oxo-1,2-dihydropyridin-1-yl)-4H-chromen-7-yl]oxy}butanoate
• IUPAC Traditional name: ethyl 2-{[6-butyl-4-oxo-3-(2-oxopyridin-1-yl)chromen-7-yl]oxy}butanoate

Database IDs

• PubChem SID: 164237770
• PubChem CID: 24020059

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4129
• LogD (pH = 7.4): 4.4129
• Log P: 4.4129
• Molar Refractivity: 117.8638 cm^3
• Polarizability: 44.613956 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds