4-ethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 189324
• Molecular Formular: C21H22O6
• Molecular Mass: 370.39578
• Monoisotopic Mass: 370.14163842
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1cc(c(c(c1)OC)OC)OC)CC
• Canonical SMILES: COc1cc(COc2ccc3c(c2)oc(=O)cc3CC)cc(c1OC)OC
• InChI: InChI=1S/C21H22O6/c1-5-14-10-20(22)27-17-11-15(6-7-16(14)17)26-12-13-8-18(23-2)21(25-4)19(9-13)24-3/h6-11H,5,12H2,1-4H3
• InChIKey: GMXNMBHJBHQWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164245234
• PubChem CID: 1325286

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.621111
• LogD (pH = 7.4): 3.621111
• Log P: 3.621111
• Molar Refractivity: 100.897 cm^3
• Polarizability: 39.05375 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds