ethyl 3-[6-methyl-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase ID: 227001
• Molecular Formular: C28H27NO6
• Molecular Mass: 473.51708
• Monoisotopic Mass: 473.18383759
• SMILES: c12c(OC(C1c1c(=O)n(c3c(c1)cc(cc3)C)CC(C)C)C(=O)OCC)c1c(oc2=O)cccc1
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1cc3cc(C)ccc3n(c1=O)CC(C)C)c(=O)oc1c2cccc1
• InChI: InChI=1S/C28H27NO6/c1-5-33-28(32)25-22(23-24(35-25)18-8-6-7-9-21(18)34-27(23)31)19-13-17-12-16(4)10-11-20(17)29(26(19)30)14-15(2)3/h6-13,15,22,25H,5,14H2,1-4H3
• InChIKey: OGPSHPKFAPETON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[6-methyl-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinolin-3-yl]-4-oxo-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-[6-methyl-1-(2-methylpropyl)-2-oxoquinolin-3-yl]-4-oxo-2H,3H-furo[3,2-c]chromene-2-carboxylate

Database IDs

• PubChem SID: 164282911
• PubChem CID: 71754143

CALCULATED PROPERTIES

• Acid pKa: -15.770088
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6002609
• LogD (pH = 7.4): 1.6066084
• Log P: -0.9250832
• Molar Refractivity: 131.1702 cm^3
• Polarizability: 50.183018 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds