5-hydroxy-3-(4-methoxyphenyl)-10-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227991
• Molecular Formular: C29H21NO7
• Molecular Mass: 495.47954
• Monoisotopic Mass: 495.13180202
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C1c2c3c(c(=O)c(co3)c3ccc(cc3)OC)c(cc2OC(=O)C1)O
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C29H21NO7/c1-30-21-6-4-3-5-16(21)11-19(29(30)34)18-12-24(32)37-23-13-22(31)26-27(33)20(14-36-28(26)25(18)23)15-7-9-17(35-2)10-8-15/h3-11,13-14,18,31H,12H2,1-2H3
• InChIKey: KGTQUFCMPWBPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-methoxyphenyl)-10-(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-hydroxy-3-(4-methoxyphenyl)-10-(1-methyl-2-oxoquinolin-3-yl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283901
• PubChem CID: 71755110

CALCULATED PROPERTIES

• Acid pKa: 8.056216
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.228975
• LogD (pH = 7.4): 4.144362
• Log P: 4.2301702
• Molar Refractivity: 134.8782 cm^3
• Polarizability: 51.20495 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds