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

• ChemBase ID: 163796
• Molecular Formular: C22H25NO2
• Molecular Mass: 335.4394
• Monoisotopic Mass: 335.18852905
• SMILES: c12c(cccc1CN(C/C=C/C#CC(C(=O)OC)(C)C)C)cccc2
• Canonical SMILES: COC(=O)C(C#C/C=C/CN(Cc1cccc2c1cccc2)C)(C)C
• InChI: InChI=1S/C22H25NO2/c1-22(2,21(24)25-4)15-8-5-9-16-23(3)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
• InChIKey: WMUIXNIIZJVJPG-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoate
• IUPAC Traditional name: methyl (5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-ynoate
• Synonyms: 2,2-Dimethyl-7-[methyl(1-naphthalenylmethyl)amino]-5-hepten-3-ynoic Acid Methyl Ester; Carboxyterbinafine Methyl Ester

Database IDs

• CAS Number: 1076199-76-2
• PubChem SID: 162257931
• PubChem CID: 29975614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6985403
• LogD (pH = 7.4): 3.3214066
• Log P: 4.86507
• Molar Refractivity: 104.5615 cm^3
• Polarizability: 40.965282 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Oil