7,8-dimethoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 130552
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: COc1ccc2c(=O)cc(oc2c1OC)c1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3
• InChIKey: KJRQQECDVUXBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7,8-dimethoxy-2-phenylchromen-4-one
• Synonyms: 7,8-Dimethoxyflavone; 7,8-二甲氧基黄酮

Database IDs

• CAS Number: 65548-54-1
• MDL Number: MFCD00017463
• PubChem SID: 162224830; 24893573
• PubChem CID: 689014

CALCULATED PROPERTIES

• Acid pKa: 15.682544
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6520426
• LogD (pH = 7.4): 2.6520426
• Log P: 2.6520426
• Molar Refractivity: 79.8976 cm^3
• Polarizability: 30.303099 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter