ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate

C162H251N9O25S4Si3 — CID 162007808

About ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate

ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (PubChem CID 162007808) has the molecular formula C162H251N9O25S4Si3 and a molecular weight of 2937.35 g/mol. Its IUPAC name is ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
• PubChem CID: 162007808
• Molecular Formula: C162H251N9O25S4Si3
• Molecular Weight: 2937.35 g/mol
• Exact Mass: 2934.68
• IUPAC Name: ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
• SMILES: C#C/C(C(=O)OC)=C1/C=C(N(C)CC(CC)CCCC)CC(C)(C)C1.CCCCC(CC)CN(C)C1=C/C(=C(/C#N)C(=O)OCC)CC(C)(C)C1.CCCCC(CC)COC(=O)/C(C#N)=C1\C=C(N(C)C(C)CC)CC(C)(C)C1.CCCCCCCCCOC(=O)/C(=C\C=C\N(C(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1.CCCCCCCCCOC(=O)/C(=C\C=C\N(CC)CC)S(=O)(=O)c1ccccc1.CCN(/C=C/C=C(\C(=O)OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)S(=O)(=O)c1ccccc1)CC.CCOC(=O)/C(=C\C=C\N(CC)CC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H35NO5S.C25H45NO6SSi3.C24H40N2O2.C24H37NO4S.C22H36N2O2.C22H35NO2.C17H23NO4S/c1-3-4-5-6-7-8-15-23-34-28(31)27(35(32,33)26-19-13-10-14-20-26)21-16-22-29(24(2)30)25-17-11-9-12-18-25;1-10-26(11-2)20-15-19-24(33(28,29)23-17-13-12-14-18-23)25(27)30-21-16-22-36(9,31-34(3,4)5)32-35(6,7)8;1-8-11-12-19(10-3)17-28-23(27)22(16-25)20-13-21(15-24(5,6)14-20)26(7)18(4)9-2;1-4-7-8-9-10-11-15-21-29-24(26)23(19-16-20-25(5-2)6-3)30(27,28)22-17-13-12-14-18-22;1-7-10-11-17(8-2)16-24(6)19-12-18(13-22(4,5)14-19)20(15-23)21(25)26-9-3;1-8-11-12-17(9-2)16-23(6)19-13-18(14-22(4,5)15-19)20(10-3)21(24)25-7;1-4-18(5-2)14-10-13-16(17(19)22-6-3)23(20,21)15-11-8-7-9-12-15/h9-14,16-22H,3-8,15,23H2,1-2H3;12-15,17-20H,10-11,16,21-22H2,1-9H3;13,18-19H,8-12,14-15,17H2,1-7H3;12-14,16-20H,4-11,15,21H2,1-3H3;12,17H,7-11,13-14,16H2,1-6H3;3,13,17H,8-9,11-12,14-16H2,1-2,4-7H3;7-14H,4-6H2,1-3H3/b22-16+,27-21+;20-15+,24-19+;22-20+;20-16+,23-19+;2*20-18+;14-10+,16-13+
• InChIKey: YTBMDHJSDHPLGN-YKTLITHASA-N
• XLogP: 36.53
• TPSA: 426.45 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 79
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2937.35
LogP ≤ 5	36.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?

The IUPAC name of ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (CID 162007808) is ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.

What is the SMILES notation for ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?

The canonical SMILES for ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is C#C/C(C(=O)OC)=C1/C=C(N(C)CC(CC)CCCC)CC(C)(C)C1.CCCCC(CC)CN(C)C1=C/C(=C(/C#N)C(=O)OCC)CC(C)(C)C1.CCCCC(CC)COC(=O)/C(C#N)=C1\C=C(N(C)C(C)CC)CC(C)(C)C1.CCCCCCCCCOC(=O)/C(=C\C=C\N(C(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1.CCCCCCCCCOC(=O)/C(=C\C=C\N(CC)CC)S(=O)(=O)c1ccccc1.CCN(/C=C/C=C(\C(=O)OCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)S(=O)(=O)c1ccccc1)CC.CCOC(=O)/C(=C\C=C\N(CC)CC)S(=O)(=O)c1ccccc1.

What is the InChIKey of ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?

The InChIKey is YTBMDHJSDHPLGN-YKTLITHASA-N. The full InChI is InChI=1S/C28H35NO5S.C25H45NO6SSi3.C24H40N2O2.C24H37NO4S.C22H36N2O2.C22H35NO2.C17H23NO4S/c1-3-4-5-6-7-8-15-23-34-28(31)27(35(32,33)26-19-13-10-14-20-26)21-16-22-29(24(2)30)25-17-11-9-12-18-25;1-10-26(11-2)20-15-19-24(33(28,29)23-17-13-12-14-18-23)25(27)30-21-16-22-36(9,31-34(3,4)5)32-35(6,7)8;1-8-11-12-19(10-3)17-28-23(27)22(16-25)20-13-21(15-24(5,6)14-20)26(7)18(4)9-2;1-4-7-8-9-10-11-15-21-29-24(26)23(19-16-20-25(5-2)6-3)30(27,28)22-17-13-12-14-18-22;1-7-10-11-17(8-2)16-24(6)19-12-18(13-22(4,5)14-19)20(15-23)21(25)26-9-3;1-8-11-12-17(9-2)16-23(6)19-13-18(14-22(4,5)15-19)20(10-3)21(24)25-7;1-4-18(5-2)14-10-13-16(17(19)22-6-3)23(20,21)15-11-8-7-9-12-15/h9-14,16-22H,3-8,15,23H2,1-2H3;12-15,17-20H,10-11,16,21-22H2,1-9H3;13,18-19H,8-12,14-15,17H2,1-7H3;12-14,16-20H,4-11,15,21H2,1-3H3;12,17H,7-11,13-14,16H2,1-6H3;3,13,17H,8-9,11-12,14-16H2,1-2,4-7H3;7-14H,4-6H2,1-3H3/b22-16+,27-21+;20-15+,24-19+;22-20+;20-16+,23-19+;2*20-18+;14-10+,16-13+.

What are the key properties of ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?

ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate has a molecular weight of 2937.35 g/mol, XLogP of 36.53, 79 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is sourced from PubChem (CID 162007808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).