3,5-dimethoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 296488
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: COc1cccc2c1c(=O)c(c(o2)c1ccccc1)OC
• Canonical SMILES: COc1c(oc2c(c1=O)c(OC)ccc2)c1ccccc1
• InChI: InChI=1S/C17H14O4/c1-19-12-9-6-10-13-14(12)15(18)17(20-2)16(21-13)11-7-4-3-5-8-11/h3-10H,1-2H3
• InChIKey: MLYYOHQNXPDGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 3,5-dimethoxy-2-phenylchromen-4-one
• Synonyms: 3,5-Dimethoxyflavone; 3,5-二甲氧黄酮

Database IDs

• MDL Number: MFCD00143075
• PubChem SID: 180682019
• PubChem CID: 688663

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6757169
• LogD (pH = 7.4): 2.6757169
• Log P: 2.6757169
• Molar Refractivity: 80.153 cm^3
• Polarizability: 30.31286 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%