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

• ChemBase ID: 193310
• Molecular Formular: C19H16O7
• Molecular Mass: 356.32614
• Monoisotopic Mass: 356.08960285
• SMILES: c1(cc(=O)oc2c1cccc2)OC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C19H16O7/c1-22-15-8-11(9-16(23-2)18(15)24-3)19(21)26-14-10-17(20)25-13-7-5-4-6-12(13)14/h4-10H,1-3H3
• InChIKey: BXYFAOONLDZMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249220
• PubChem CID: 1427523

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5217996
• LogD (pH = 7.4): 2.5217996
• Log P: 2.5217996
• Molar Refractivity: 92.6525 cm^3
• Polarizability: 35.474953 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