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

• ChemBase ID: 227716
• Molecular Formular: C25H22N2O6
• Molecular Mass: 446.45198
• Monoisotopic Mass: 446.14778643
• SMILES: c12c(c3C(c4c(n(nc4)C)C)CC(=O)Oc3cc2OC)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1cc2OC(=O)CC(c2c2c1c(=O)c(co2)c1ccc(cc1)OC)c1cnn(c1C)C
• InChI: InChI=1S/C25H22N2O6/c1-13-17(11-26-27(13)2)16-9-21(28)33-20-10-19(31-4)23-24(29)18(12-32-25(23)22(16)20)14-5-7-15(30-3)8-6-14/h5-8,10-12,16H,9H2,1-4H3
• InChIKey: BSKRFMDYMZPUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283626
• PubChem CID: 71754839

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9831278
• LogD (pH = 7.4): 2.9833906
• Log P: 2.983394
• Molar Refractivity: 131.7606 cm^3
• Polarizability: 45.796986 Å^3
• Polar Surface Area: 88.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds