3-(2,5-dimethoxyphenyl)-7-methoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 212704
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1c(=O)oc2c(c1C)ccc(c2)OC)OC
• InChI: InChI=1S/C19H18O5/c1-11-14-7-5-13(22-3)10-17(14)24-19(20)18(11)15-9-12(21-2)6-8-16(15)23-4/h5-10H,1-4H3
• InChIKey: BJZBLONPGAERHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-7-methoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-7-methoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164268614
• PubChem CID: 4965671

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: 34.752003 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds