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

• ChemBase ID: 227413
• Molecular Formular: C27H18N2O6
• Molecular Mass: 466.44162
• Monoisotopic Mass: 466.11648631
• SMILES: c12c(c3C(c4cc5nccnc5cc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C27H18N2O6/c1-33-16-5-2-14(3-6-16)18-13-34-27-24-17(15-4-7-19-20(10-15)29-9-8-28-19)11-23(31)35-22(24)12-21(30)25(27)26(18)32/h2-10,12-13,17,30H,11H2,1H3
• InChIKey: IRUPROMFJGDMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283323
• PubChem CID: 71754542

CALCULATED PROPERTIES

• Acid pKa: 8.056354
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.18465
• LogD (pH = 7.4): 4.1001267
• Log P: 4.185911
• Molar Refractivity: 124.6176 cm^3
• Polarizability: 49.245293 Å^3
• Polar Surface Area: 107.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds