1,7-dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate

• ChemBase ID: 96289
• Molecular Formular: C16H18FNO4
• Molecular Mass: 307.3168232
• Monoisotopic Mass: 307.12198628
• SMILES: N#CC(c1ccc(cc1)F)(CCC(=O)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(c1ccc(cc1)F)(C#N)CCC(=O)OC
• InChI: InChI=1S/C16H18FNO4/c1-21-14(19)7-9-16(11-18,10-8-15(20)22-2)12-3-5-13(17)6-4-12/h3-6H,7-10H2,1-2H3
• InChIKey: GBPRAXBGCKKBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate
• IUPAC Traditional name: 1,7-dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate
• Synonyms: dimethyl 4-cyano-4-(4-fluorophenyl)heptanedioate

Database IDs

• MDL Number: MFCD01566980
• PubChem SID: 162082938
• PubChem CID: 2781261

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3402247
• LogD (pH = 7.4): 2.3402247
• Log P: 2.3402247
• Molar Refractivity: 76.9098 cm^3
• Polarizability: 29.862688 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true