3-methylbutanenitrile; 2-[1-[(3-phenoxyphenyl)methyl]naphthalen-2-yl]ethanoate

Systemtic Name: 3-methylbutanenitrile; 2-[1-[(3-phenoxyphenyl)methyl]naphthalen-2-yl]ethanoate Openeye Name: 3-methylbutanenitrile; 2-[1-[(3-phenoxyphenyl)methyl]-2-naphthyl]acetate CAS Name: 3-methylbutanenitrile; 2-[1-[(3-phenoxyphenyl)methyl]-2-naphthalenyl]acetate IUPAC Name: 3-methylbutanenitrile; 2-[1-[(3-phenoxyphenyl)methyl]naphthalen-2-yl]acetate Traditional Name: isovaleronitrile; 2-[1-(3-phenoxybenzyl)-2-naphthyl]acetate Formula: C30H28NO3- MolecularWeight: 450.54822

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC#N.C1=CC=C(C=C1)OC2=CC=CC(=C2)CC3=C(C=CC4=CC=CC=C43)CC(=O)[O-]

Isomeric SMILES

CC(C)CC#N.C1=CC=C(C=C1)OC2=CC=CC(=C2)CC3=C(C=CC4=CC=CC=C43)CC(=O)[O-]

InChI

InChI=1S/C25H20O3.C5H9N/c26-25(27)17-20-14-13-19-8-4-5-12-23(19)24(20)16-18-7-6-11-22(15-18)28-21-9-2-1-3-10-21;1-5(2)3-4-6/h1-15H,16-17H2,(H,26,27);5H,3H2,1-2H3/p-1