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

• ChemBase ID: 197154
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c(c2=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C19H18O5/c1-11-18(12-5-8-15(22-3)17(9-12)23-4)19(20)14-7-6-13(21-2)10-16(14)24-11/h5-10H,1-4H3
• InChIKey: YVLCMWBAUGZPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253064
• PubChem CID: 354367

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0666273
• LogD (pH = 7.4): 3.0666273
• Log P: 3.0666273
• Molar Refractivity: 90.9489 cm^3
• Polarizability: 34.665203 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