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

• ChemBase ID: 227523
• Molecular Formular: C28H19NO7
• Molecular Mass: 481.45296
• Monoisotopic Mass: 481.11615195
• SMILES: c12c(c3C(c4c(=O)[nH]c5c(c4)cccc5)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C28H19NO7/c1-34-16-8-6-14(7-9-16)19-13-35-27-24-17(18-10-15-4-2-3-5-20(15)29-28(18)33)11-23(31)36-22(24)12-21(30)25(27)26(19)32/h2-10,12-13,17,30H,11H2,1H3,(H,29,33)
• InChIKey: NSMDEPLXDLOJRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283433
• PubChem CID: 71754653

CALCULATED PROPERTIES

• Acid pKa: 8.056215
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.364909
• LogD (pH = 7.4): 4.280296
• Log P: 4.366104
• Molar Refractivity: 131.7623 cm^3
• Polarizability: 49.368732 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds