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

• ChemBase ID: 227919
• Molecular Formular: C25H22N2O6
• Molecular Mass: 446.45198
• Monoisotopic Mass: 446.14778643
• SMILES: c12c(c3C(c4n(ncc4)C(C)C)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccnn1C(C)C
• InChI: InChI=1S/C25H22N2O6/c1-13(2)27-18(8-9-26-27)16-10-21(29)33-20-11-19(28)23-24(30)17(12-32-25(23)22(16)20)14-4-6-15(31-3)7-5-14/h4-9,11-13,16,28H,10H2,1-3H3
• InChIKey: MBKIFUBFTJSHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283829
• PubChem CID: 71755038

CALCULATED PROPERTIES

• Acid pKa: 8.055234
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9020736
• LogD (pH = 7.4): 3.8173838
• Log P: 3.903369
• Molar Refractivity: 131.2505 cm^3
• Polarizability: 45.803864 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds