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

• ChemBase ID: 209634
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1ccccc1
• InChI: InChI=1S/C25H20O7/c1-28-21-12-17(13-22(29-2)23(21)30-3)24(26)31-18-10-9-16-11-19(15-7-5-4-6-8-15)25(27)32-20(16)14-18/h4-14H,1-3H3
• InChIKey: AFVHYRMKYSQXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265544
• PubChem CID: 1424901

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.639869
• LogD (pH = 7.4): 4.639869
• Log P: 4.639869
• Molar Refractivity: 117.1932 cm^3
• Polarizability: 45.074696 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