3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl acetate

• ChemBase ID: 192326
• Molecular Formular: C19H13F3O5
• Molecular Mass: 378.2987296
• Monoisotopic Mass: 378.07150818
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)C)cc2)c1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)c1c(=O)c2ccc(cc2oc1C(F)(F)F)OC(=O)C
• InChI: InChI=1S/C19H13F3O5/c1-10(23)26-13-7-8-14-15(9-13)27-18(19(20,21)22)16(17(14)24)11-3-5-12(25-2)6-4-11/h3-9H,1-2H3
• InChIKey: ZMNDKKMISXIGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl acetate

Database IDs

• PubChem SID: 164248236
• PubChem CID: 2907846

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5875192
• LogD (pH = 7.4): 3.5875192
• Log P: 3.5875192
• Molar Refractivity: 89.8564 cm^3
• Polarizability: 33.41011 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds