5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 304953
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)OC)O)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC
• InChI: InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3
• InChIKey: LZERJKGWTQYMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: apigenin 7,4'-dimethyl ether
• Synonyms: 7,4'-Di-O-methylapigenin

Database IDs

• CAS Number: 5128-44-9

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.3657203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9926484
• LogD (pH = 7.4): 2.6837368
• Log P: 2.9984772
• Molar Refractivity: 81.8785 cm^3
• Polarizability: 30.918365 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0