1,5-diethyl (4Z)-2-(phenylformamido)-4-(2,2,2-trifluoroethylidene)pentanedioate

• ChemBase ID: 281316
• Molecular Formular: C18H20F3NO5
• Molecular Mass: 387.3503096
• Monoisotopic Mass: 387.12935741
• SMILES: C(=C\C(F)(F)F)(\C(=O)OCC)/CC(NC(=O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(NC(=O)c1ccccc1)C/C(=C/C(F)(F)F)/C(=O)OCC
• InChI: InChI=1S/C18H20F3NO5/c1-3-26-16(24)13(11-18(19,20)21)10-14(17(25)27-4-2)22-15(23)12-8-6-5-7-9-12/h5-9,11,14H,3-4,10H2,1-2H3,(H,22,23)/b13-11-
• InChIKey: HTXXXLHPBYEURZ-QBFSEMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl (4Z)-2-(phenylformamido)-4-(2,2,2-trifluoroethylidene)pentanedioate
• IUPAC Traditional name: 1,5-diethyl (4Z)-2-(phenylformamido)-4-(2,2,2-trifluoroethylidene)pentanedioate
• Synonyms: 1,5-diethyl (4Z)-2-(phenylformamido)-4-(2,2,2-trifluoroethylidene)pentanedioate

Database IDs

• MDL Number: MFCD11858154
• PubChem SID: 180666847
• PubChem CID: 43810995

CALCULATED PROPERTIES

• Acid pKa: 15.021255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.182266
• LogD (pH = 7.4): 3.182266
• Log P: 3.182266
• Molar Refractivity: 91.4213 cm^3
• Polarizability: 34.144108 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.406

Product Information

• Purity: 95%