3-cyano-2-[(3-methoxyphenyl)methyl]propyl acetate

• ChemBase ID: 159114
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1cc(cc(c1)CC(COC(=O)C)CC#N)OC
• Canonical SMILES: N#CCC(Cc1cccc(c1)OC)COC(=O)C
• InChI: InChI=1S/C14H17NO3/c1-11(16)18-10-13(6-7-15)8-12-4-3-5-14(9-12)17-2/h3-5,9,13H,6,8,10H2,1-2H3
• InChIKey: KZXGRAUCLFBPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-2-[(3-methoxyphenyl)methyl]propyl acetate
• IUPAC Traditional name: 3-cyano-2-[(3-methoxyphenyl)methyl]propyl acetate
• Synonyms: β-[(Acetyloxy)methyl]-3-methoxy-benzenebutanenitrile

Database IDs

• PubChem SID: 162253249
• PubChem CID: 71312809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7698287
• LogD (pH = 7.4): 1.7698287
• Log P: 1.7698287
• Molar Refractivity: 67.5619 cm^3
• Polarizability: 26.348148 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - A187505

Intermediate in the preparation of rac Enterolactone (E558950).