5-hydroxy-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-2-phenyl-4H-chromen-4-one

• ChemBase ID: 207319
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)c1cc(OC)ccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)C(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C24H18O6/c1-28-17-9-5-8-16(10-17)21(27)14-29-18-11-19(25)24-20(26)13-22(30-23(24)12-18)15-6-3-2-4-7-15/h2-13,25H,14H2,1H3
• InChIKey: QIHHLCAUTKMDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxy-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164263229
• PubChem CID: 5577136

CALCULATED PROPERTIES

• Acid pKa: 8.550131
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.230316
• LogD (pH = 7.4): 4.20125
• Log P: 4.2306995
• Molar Refractivity: 111.7802 cm^3
• Polarizability: 42.39827 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds