2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one

• ChemBase ID: 304970
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1cc(c(cc1)OC)OC)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H16O6/c1-21-11-7-12(19)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)16(6-10)23-3/h4-9,19H,1-3H3
• InChIKey: HIXDQWDOVZUNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
• Synonyms: 7,3',4'-Tri-O-methylluteolin

Database IDs

• CAS Number: 29080-58-8

CALCULATED PROPERTIES

• Acid pKa: 7.3656836
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8349767
• LogD (pH = 7.4): 2.5260468
• Log P: 2.840806
• Molar Refractivity: 88.3417 cm^3
• Polarizability: 33.455666 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder