(5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-yn-1-yl benzoate

• ChemBase ID: 171344
• Molecular Formular: C28H29NO2
• Molecular Mass: 411.53536
• Monoisotopic Mass: 411.21982917
• SMILES: c12c(cccc1CN(C/C=C/C#CC(COC(=O)c1ccccc1)(C)C)C)cccc2
• Canonical SMILES: CN(Cc1cccc2c1cccc2)C/C=C/C#CC(COC(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C28H29NO2/c1-28(2,22-31-27(30)24-14-6-4-7-15-24)19-10-5-11-20-29(3)21-25-17-12-16-23-13-8-9-18-26(23)25/h4-9,11-18H,20-22H2,1-3H3/b11-5+
• InChIKey: UFFQRPQADAVBGR-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-yn-1-yl benzoate
• IUPAC Traditional name: (5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-yn-1-yl benzoate
• Synonyms: 2,2-Dimethyl-7-[methyl(1-naphthalenylmethyl)amino]-5-hepten-3-yn-1-ol 1-Benzoate; Hydroxy Terbinafine Benzoate

Database IDs

• CAS Number: 1076198-30-5
• PubChem SID: 164227254
• PubChem CID: 29982141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5725114
• LogD (pH = 7.4): 5.193018
• Log P: 6.7420115
• Molar Refractivity: 129.6719 cm^3
• Polarizability: 50.577423 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Oil