[2-(2-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoate

Systemtic Name: [2-(2-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoate Openeye Name: [2-(2-nitrophenyl)sulfanyl-3-oxo-cyclohexen-1-yl] 4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butanoate CAS Name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid [2-[(2-nitrophenyl)thio]-3-oxo-1-cyclohexenyl] ester IUPAC Name: [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoate Traditional Name: 4-(2,4-ditert-amylphenoxy)butyric acid [3-keto-2-[(2-nitrophenyl)thio]cyclohexen-1-yl] ester Formula: C32H41NO6S MolecularWeight: 567.73604

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)OC2=C(C(=O)CCC2)SC3=CC=CC=C3[N+](=O)[O-])C(C)(C)CC

Isomeric SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)OC2=C(C(=O)CCC2)SC3=CC=CC=C3[N+](=O)[O-])C(C)(C)CC

InChI

InChI=1S/C32H41NO6S/c1-7-31(3,4)22-18-19-26(23(21-22)32(5,6)8-2)38-20-12-17-29(35)39-27-15-11-14-25(34)30(27)40-28-16-10-9-13-24(28)33(36)37/h9-10,13,16,18-19,21H,7-8,11-12,14-15,17,20H2,1-6H3