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

• ChemBase ID: 302390
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H18O6/c1-21-12-8-17(24-4)19-13(20)10-15(25-18(19)9-12)11-5-6-14(22-2)16(7-11)23-3/h5-10H,1-4H3
• InChIKey: CLXVBVLQKLQNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
• Synonyms: Luteolin tetramethyl ether; 3',4',5,7-Tetramethoxyflavone; 3,4,5,7-四甲氧基黄酮

Database IDs

• CAS Number: 855-97-0
• MDL Number: MFCD00017558
• Beilstein Number: 336320

CALCULATED PROPERTIES

• Acid pKa: 15.407
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3367
• LogD (pH = 7.4): 2.3367
• Log P: 2.3367
• Molar Refractivity: 92.824 cm^3
• Polarizability: 35.36089 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-197°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%