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

• ChemBase ID: 194043
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)c1cc(c(c(c1)OC)OC)OC)CC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)oc(=O)cc2CC
• InChI: InChI=1S/C21H20O7/c1-5-12-10-19(22)28-16-11-14(6-7-15(12)16)27-21(23)13-8-17(24-2)20(26-4)18(9-13)25-3/h6-11H,5H2,1-4H3
• InChIKey: OLEAKGNRTHATMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249953
• PubChem CID: 1289427

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7157445
• LogD (pH = 7.4): 3.7157445
• Log P: 3.7157445
• Molar Refractivity: 101.6241 cm^3
• Polarizability: 39.12645 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds