2-(3,4-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one

• ChemBase ID: 189879
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H16O5/c1-20-12-5-6-13-14(19)10-16(23-17(13)9-12)11-4-7-15(21-2)18(8-11)22-3/h4-10H,1-3H3
• InChIKey: VSFZYCDPDWSYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one

Database IDs

• PubChem SID: 164245789
• PubChem CID: 154227

CALCULATED PROPERTIES

• Acid pKa: 15.860625
• 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: 32.825768 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds