methyl 4-({[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase ID: 196800
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(=O)OC)cc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H20O7/c1-13-17-9-8-16(10-19(17)29-22(25)18(13)11-20(23)26-2)28-12-14-4-6-15(7-5-14)21(24)27-3/h4-10H,11-12H2,1-3H3
• InChIKey: RCEIQGFYCRTGBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164252710
• PubChem CID: 1749629

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3188045
• LogD (pH = 7.4): 3.3188045
• Log P: 3.3188045
• Molar Refractivity: 104.3243 cm^3
• Polarizability: 40.391712 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds