3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl acetate

• ChemBase ID: 211826
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OC(=O)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)cc(cc2)OC(=O)C)OC
• InChI: InChI=1S/C20H18O6/c1-11-15-10-14(25-12(2)21)6-8-18(15)26-20(22)19(11)16-9-13(23-3)5-7-17(16)24-4/h5-10H,1-4H3
• InChIKey: JXHFIXQKGFODMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl acetate
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl acetate

Database IDs

• PubChem SID: 164267736
• PubChem CID: 4839206

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0427604
• LogD (pH = 7.4): 3.0427604
• Log P: 3.0427604
• Molar Refractivity: 94.3415 cm^3
• Polarizability: 36.676743 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds