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

• ChemBase ID: 227712
• Molecular Formular: C24H20N2O6
• Molecular Mass: 432.4254
• Monoisotopic Mass: 432.13213637
• SMILES: c12c(c3C(c4c(n(nc4)C)C)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cnn(c1C)C
• InChI: InChI=1S/C24H20N2O6/c1-12-16(10-25-26(12)2)15-8-20(28)32-19-9-18(27)22-23(29)17(11-31-24(22)21(15)19)13-4-6-14(30-3)7-5-13/h4-7,9-11,15,27H,8H2,1-3H3
• InChIKey: KWQYNBIKZXLACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283622
• PubChem CID: 71754835

CALCULATED PROPERTIES

• Acid pKa: 8.056267
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4860392
• LogD (pH = 7.4): 3.4016974
• Log P: 3.4875
• Molar Refractivity: 127.2783 cm^3
• Polarizability: 43.89222 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds