5-hydroxy-3-(4-methoxyphenyl)-10-(quinolin-6-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 228039
• Molecular Formular: C28H19NO6
• Molecular Mass: 465.45356
• Monoisotopic Mass: 465.12123733
• SMILES: c12c(c3C(c4cc5c(nccc5)cc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C28H19NO6/c1-33-18-7-4-15(5-8-18)20-14-34-28-25-19(16-6-9-21-17(11-16)3-2-10-29-21)12-24(31)35-23(25)13-22(30)26(28)27(20)32/h2-11,13-14,19,30H,12H2,1H3
• InChIKey: PYIAFIXOKONNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-methoxyphenyl)-10-(quinolin-6-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-hydroxy-3-(4-methoxyphenyl)-10-(quinolin-6-yl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283949
• PubChem CID: 71755158

CALCULATED PROPERTIES

• Acid pKa: 8.056467
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.9796743
• LogD (pH = 7.4): 4.9314637
• Log P: 5.017733
• Molar Refractivity: 127.1465 cm^3
• Polarizability: 50.128654 Å^3
• Polar Surface Area: 94.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds