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

• ChemBase ID: 227676
• Molecular Formular: C23H18N2O6
• Molecular Mass: 418.39882
• Monoisotopic Mass: 418.11648631
• SMILES: c12c(c3C(c4cn(nc4)C)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cnn(c1)C
• InChI: InChI=1S/C23H18N2O6/c1-25-10-13(9-24-25)15-7-19(27)31-18-8-17(26)21-22(28)16(11-30-23(21)20(15)18)12-3-5-14(29-2)6-4-12/h3-6,8-11,15,26H,7H2,1-2H3
• InChIKey: RUHBQTLPTOFIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283586
• PubChem CID: 71754799

CALCULATED PROPERTIES

• Acid pKa: 8.056274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2866535
• LogD (pH = 7.4): 3.2021396
• Log P: 3.2879386
• Molar Refractivity: 122.1286 cm^3
• Polarizability: 42.13459 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