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

• ChemBase ID: 227861
• Molecular Formular: C27H18N2O6
• Molecular Mass: 466.44162
• Monoisotopic Mass: 466.11648631
• SMILES: c12c(c3C(c4c5nccnc5ccc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccc2c1nccn2
• InChI: InChI=1S/C27H18N2O6/c1-33-15-7-5-14(6-8-15)18-13-34-27-23-17(16-3-2-4-19-25(16)29-10-9-28-19)11-22(31)35-21(23)12-20(30)24(27)26(18)32/h2-10,12-13,17,30H,11H2,1H3
• InChIKey: YQMOFDAQHRODIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283771
• PubChem CID: 71754979

CALCULATED PROPERTIES

• Acid pKa: 8.0562935
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.18467
• LogD (pH = 7.4): 4.1001163
• Log P: 4.185911
• Molar Refractivity: 124.6176 cm^3
• Polarizability: 49.246117 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