methyl 2-[2-[[4-(2-cyano-1-benzofuran-3-yl)phenyl]methyl]pentanoylamino]-3-nitro-benzoate

Systemtic Name: methyl 2-[2-[[4-(2-cyano-1-benzofuran-3-yl)phenyl]methyl]pentanoylamino]-3-nitro-benzoate Openeye Name: methyl 2-[2-[[4-(2-cyanobenzofuran-3-yl)phenyl]methyl]pentanoylamino]-3-nitro-benzoate CAS Name: 2-[[2-[[4-(2-cyano-3-benzofuranyl)phenyl]methyl]-1-oxopentyl]amino]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-[2-[[4-(2-cyano-1-benzofuran-3-yl)phenyl]methyl]pentanoylamino]-3-nitrobenzoate Traditional Name: 2-[2-[4-(2-cyanobenzofuran-3-yl)benzyl]pentanoylamino]-3-nitro-benzoic acid methyl ester Formula: C29H25N3O6 MolecularWeight: 511.5253

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CC1=CC=C(C=C1)C2=C(OC3=CC=CC=C32)C#N)C(=O)NC4=C(C=CC=C4[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CCCC(CC1=CC=C(C=C1)C2=C(OC3=CC=CC=C32)C#N)C(=O)NC4=C(C=CC=C4[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C29H25N3O6/c1-3-7-20(28(33)31-27-22(29(34)37-2)9-6-10-23(27)32(35)36)16-18-12-14-19(15-13-18)26-21-8-4-5-11-24(21)38-25(26)17-30/h4-6,8-15,20H,3,7,16H2,1-2H3,(H,31,33)