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

• ChemBase ID: 193641
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H20O7/c1-28-21-11-16(12-22(29-2)24(21)30-3)25(27)31-17-9-10-18-19(15-7-5-4-6-8-15)14-23(26)32-20(18)13-17/h4-14H,1-3H3
• InChIKey: JMSKKNWHNOCILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249551
• PubChem CID: 1796261

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4049797
• LogD (pH = 7.4): 4.4049797
• Log P: 4.4049797
• Molar Refractivity: 126.2938 cm^3
• Polarizability: 45.002426 Å^3
• Polar Surface Area: 80.29 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds