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

• ChemBase ID: 227939
• Molecular Formular: C28H19NO6
• Molecular Mass: 465.45356
• Monoisotopic Mass: 465.12123733
• SMILES: c12c(c3C(c4c5ncccc5ccc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccc2c1nccc2
• InChI: InChI=1S/C28H19NO6/c1-33-17-9-7-15(8-10-17)20-14-34-28-24-19(18-6-2-4-16-5-3-11-29-26(16)18)12-23(31)35-22(24)13-21(30)25(28)27(20)32/h2-11,13-14,19,30H,12H2,1H3
• InChIKey: NCASJEMCMWNUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283849
• PubChem CID: 71755060

CALCULATED PROPERTIES

• Acid pKa: 8.0563545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.9964213
• LogD (pH = 7.4): 4.9316792
• Log P: 5.017733
• Molar Refractivity: 127.1465 cm^3
• Polarizability: 50.1295 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