2-{1-[2-(2,3-dihydro-1-benzofuran-5-yl)(2H4)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetonitrile

• ChemBase ID: 167532
• Molecular Formular: C28H28N2O
• Molecular Mass: 408.53472
• Monoisotopic Mass: 408.22016353
• SMILES: c1c2c(ccc1CCN1CCC(C1)C(c1ccccc1)(c1ccccc1)C#N)OCC2
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)C1CCN(C1)CCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C28H28N2O/c29-21-28(24-7-3-1-4-8-24,25-9-5-2-6-10-25)26-14-17-30(20-26)16-13-22-11-12-27-23(19-22)15-18-31-27/h1-12,19,26H,13-18,20H2
• InChIKey: RISTUVDQGDQPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(2,3-dihydro-1-benzofuran-5-yl)(^2H₄)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetonitrile
• IUPAC Traditional name: 2-{1-[2-(2,3-dihydro-1-benzofuran-5-yl)(^2H₄)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetonitrile
• Synonyms: 2-[1-[2-(2,3-Dihydrobenzofuran-5-yl)ethyl-d4]-3-pyrrolidinyl]-2,2-diphenylacetonitrile; 3-(1-Cyano-1,1-diphenylmethyl)-1-[2-(2,3-dihydrobenzofuran-5-yl)ethyl-d4]pyrrolidine; 1-[2-(2,3-Dihydro-5-benzofuranyl)ethyl-d4]-α,α-diphenyl-3-pyrrolidineacetonitrile

Database IDs

• CAS Number: 1216586-32-1
• PubChem SID: 162261665
• PubChem CID: 46781301

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1013787
• LogD (pH = 7.4): 3.5676901
• Log P: 5.4051757
• Molar Refractivity: 136.1467 cm^3
• Polarizability: 48.496063 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil