methyl 3-nitro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonyl-benzoate hydrochloride

Systemtic Name: methyl 3-nitro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonyl-benzoate hydrochloride Openeye Name: methyl 3-[4-[(E)-cinnamyl]piperazine-1-carbonyl]-5-nitro-benzoate hydrochloride CAS Name: 3-nitro-5-[oxo-[4-[(E)-3-phenylprop-2-enyl]-1-piperazinyl]methyl]benzoic acid methyl ester hydrochloride IUPAC Name: methyl 3-nitro-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzoate hydrochloride Traditional Name: 3-[4-[(E)-cinnamyl]piperazine-1-carbonyl]-5-nitro-benzoic acid methyl ester hydrochloride Formula: C22H24ClN3O5 MolecularWeight: 445.89606

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)CC=CC3=CC=CC=C3)[N+](=O)[O-].Cl

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)C/C=C/C3=CC=CC=C3)[N+](=O)[O-].Cl

InChI

InChI=1S/C22H23N3O5.ClH/c1-30-22(27)19-14-18(15-20(16-19)25(28)29)21(26)24-12-10-23(11-13-24)9-5-8-17-6-3-2-4-7-17;/h2-8,14-16H,9-13H2,1H3;1H/b8-5+;