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

• ChemBase ID: 190062
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)cc(o2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H16O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-10H,1-3H3
• InChIKey: QYDMYMLHNGOWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245972
• PubChem CID: 803908

CALCULATED PROPERTIES

• Acid pKa: 15.515227
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4943714
• LogD (pH = 7.4): 2.4943714
• Log P: 2.4943714
• Molar Refractivity: 86.3608 cm^3
• Polarizability: 32.82553 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds