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

• ChemBase ID: 223646
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OC)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c(c(=O)o2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H18O5/c1-11-14-10-13(21-2)6-8-15(14)24-19(20)18(11)12-5-7-16(22-3)17(9-12)23-4/h5-10H,1-4H3
• InChIKey: ZLUUGWXFURLGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279556
• PubChem CID: 688770

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2778282
• LogD (pH = 7.4): 3.2778282
• Log P: 3.2778282
• Molar Refractivity: 89.6723 cm^3
• Polarizability: 34.75197 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