5,7-dihydroxy-3-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 160716
• Molecular Formular: C24H18O7
• Molecular Mass: 418.39552
• Monoisotopic Mass: 418.10525292
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)C(=O)c1ccc(cc1)OC)c1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C24H18O7/c1-29-16-7-3-13(4-8-16)22(27)21-23(28)20-18(26)11-15(25)12-19(20)31-24(21)14-5-9-17(30-2)10-6-14/h3-12,25-26H,1-2H3
• InChIKey: ORTUTEQLHXVWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-3-(4-methoxybenzoyl)-2-(4-methoxyphenyl)chromen-4-one
• Synonyms: 5,7-Dihydroxy-3-(4-methoxybenzoyl)-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one; 3-p-Anisoyl Acacetin

Database IDs

• CAS Number: 874519-13-8
• PubChem SID: 162254851
• PubChem CID: 71313444

CALCULATED PROPERTIES

• Acid pKa: 6.119321
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.9436018
• LogD (pH = 7.4): 2.7742023
• Log P: 4.036394
• Molar Refractivity: 113.7508 cm^3
• Polarizability: 43.016273 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate (Sparingly); Methanol
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - A673950

Acacetin (A123580) derivative, a flavonoid