5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 176307
• Molecular Formular: C20H22O7
• Molecular Mass: 374.38448
• Monoisotopic Mass: 374.13655304
• SMILES: c1(cc(c2c(c1)OC(CC2=O)c1cc(c(c(c1)OC)OC)OC)OC)OC
• Canonical SMILES: COc1cc2OC(CC(=O)c2c(c1)OC)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C20H22O7/c1-22-12-8-15(23-2)19-13(21)10-14(27-16(19)9-12)11-6-17(24-3)20(26-5)18(7-11)25-4/h6-9,14H,10H2,1-5H3
• InChIKey: VJQOZRFYJNWSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 2,3-Dihydro-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one; 3',4',5',5,7-Pentamethoxyflavanone

Database IDs

• CAS Number: 479672-30-5
• PubChem SID: 164232217
• PubChem CID: 4692111

CALCULATED PROPERTIES

• Acid pKa: 14.046087
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3074477
• LogD (pH = 7.4): 2.3074477
• Log P: 2.3074477
• Molar Refractivity: 97.6631 cm^3
• Polarizability: 38.084106 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 178-180°C

Safety Information

• Storage Condition: -20°C Freezer