4-methyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 185964
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H18O7/c1-11-7-18(21)27-15-10-13(5-6-14(11)15)26-20(22)12-8-16(23-2)19(25-4)17(9-12)24-3/h5-10H,1-4H3
• InChIKey: XEKYWVMBGPITEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164241874
• PubChem CID: 981571

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2711759
• LogD (pH = 7.4): 3.2711759
• Log P: 3.2711759
• Molar Refractivity: 97.0231 cm^3
• Polarizability: 37.29314 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds