3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 306368
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O)c1ccc(cc1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1O)OC
• InChI: InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,20H,1-3H3
• InChIKey: SGPXJCVFCJANKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
• Synonyms: Kaempferol 5,7,4'-trimethyl ether

Database IDs

• CAS Number: 1098-92-6

CALCULATED PROPERTIES

• Acid pKa: 8.913177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2473793
• LogD (pH = 7.4): 2.234428
• Log P: 2.247547
• Molar Refractivity: 88.3282 cm^3
• Polarizability: 33.464043 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder