2-(3,4-dimethoxyphenyl)-6-methyl-4H-chromen-4-one

• ChemBase ID: 189108
• Molecular Formular: C18H16O4
• Molecular Mass: 296.31724
• Monoisotopic Mass: 296.10485899
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(o1)ccc(c2)C
• InChI: InChI=1S/C18H16O4/c1-11-4-6-15-13(8-11)14(19)10-17(22-15)12-5-7-16(20-2)18(9-12)21-3/h4-10H,1-3H3
• InChIKey: WRGAGHDXEIFJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-6-methyl-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-6-methylchromen-4-one

Database IDs

• PubChem SID: 164245018
• PubChem CID: 803890

CALCULATED PROPERTIES

• Acid pKa: 15.697161
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.165464
• LogD (pH = 7.4): 3.165464
• Log P: 3.165464
• Molar Refractivity: 84.9388 cm^3
• Polarizability: 32.06414 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds