4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl 4-(trifluoromethyl)benzoate

• ChemBase ID: 96007
• Molecular Formular: C26H21F3O6
• Molecular Mass: 486.4365496
• Monoisotopic Mass: 486.12902305
• SMILES: O(c1ccc(cc1)C(=O)/C=C/c1ccc(c(c1OC)OC)OC)C(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: COc1ccc(c(c1OC)OC)/C=C/C(=O)c1ccc(cc1)OC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C26H21F3O6/c1-32-22-15-9-17(23(33-2)24(22)34-3)8-14-21(30)16-6-12-20(13-7-16)35-25(31)18-4-10-19(11-5-18)26(27,28)29/h4-15H,1-3H3
• InChIKey: VNDPHFBVVNTHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl 4-(trifluoromethyl)benzoate
• IUPAC Traditional name: 4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl 4-(trifluoromethyl)benzoate
• Synonyms: 4-[3-(2,3,4-trimethoxyphenyl)acryloyl]phenyl 4-(trifluoromethyl)benzoate

Database IDs

• MDL Number: MFCD00179545
• PubChem SID: 162082656
• PubChem CID: 5709299

CALCULATED PROPERTIES

• Acid pKa: 16.468409
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.9565954
• LogD (pH = 7.4): 5.9565954
• Log P: 5.9565954
• Molar Refractivity: 124.0432 cm^3
• Polarizability: 46.09867 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false