4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

C178H216F4N8O30S2 — CID 172967084

About 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 172967084) has the molecular formula C178H216F4N8O30S2 and a molecular weight of 3087.84 g/mol. Its IUPAC name is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
• PubChem CID: 172967084
• Molecular Formula: C178H216F4N8O30S2
• Molecular Weight: 3087.84 g/mol
• Exact Mass: 3085.50
• IUPAC Name: 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C4CCC(C5CCC(CCCCCCC)CC5)CC4)cc3/C=N/N(CCCCCCOC(=O)C=C)c3nc4ccccc4s3)CC2)cc1.C=CC(=O)OCCCCOC(=O)C1CCC(COc2ccc(OCC3CCC(C)CC3)cc2/C=N/N(CCCCCCCCCCOC(=O)C(=C)C)c2nc3ccccc3s2)CC1.C=CC(=O)OCCN(/N=C/c1c(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(=C)C(F)(F)F)cc3)cc2)ccc(OC(=O)C2CCC(OC(=O)c3ccc(CCCC)cc3)CC2)c1F)c1ccc2ccccc2c1
• InChI: InChI=1S/C65H87N3O9S.C62H58F4N2O13.C51H71N3O8S/c1-4-7-8-9-14-21-48-24-26-49(27-25-48)50-28-30-51(31-29-50)54-36-41-59(55(46-54)47-66-68(42-17-10-11-19-44-74-61(69)5-2)65-67-58-22-15-16-23-60(58)78-65)77-64(72)53-34-32-52(33-35-53)63(71)76-57-39-37-56(38-40-57)73-43-18-12-13-20-45-75-62(70)6-3;1-4-6-11-41-14-16-43(17-15-41)58(71)78-50-30-23-46(24-31-50)61(74)81-54-33-32-53(52(56(54)63)39-67-68(34-37-76-55(69)5-2)48-25-18-42-12-7-8-13-47(42)38-48)80-60(73)45-21-28-51(29-22-45)79-59(72)44-19-26-49(27-20-44)75-35-9-10-36-77-57(70)40(3)62(64,65)66;1-5-48(55)58-31-16-17-33-60-50(57)42-26-24-41(25-27-42)37-62-46-29-28-44(61-36-40-22-20-39(4)21-23-40)34-43(46)35-52-54(51-53-45-18-12-13-19-47(45)63-51)30-14-10-8-6-7-9-11-15-32-59-49(56)38(2)3/h5-6,15-16,22-23,36-41,46-53H,2-4,7-14,17-21,24-35,42-45H2,1H3;5,7-8,12-22,25-29,32-33,38-39,46,50H,2-4,6,9-11,23-24,30-31,34-37H2,1H3;5,12-13,18-19,28-29,34-35,39-42H,1-2,6-11,14-17,20-27,30-33,36-37H2,3-4H3/b66-47+;67-39+;52-35+
• InChIKey: DJGIIZGCJFODJX-UJLMEQHHSA-N
• XLogP: 40.14
• TPSA: 451.40 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 85
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3087.84
LogP ≤ 5	40.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

The IUPAC name of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (CID 172967084) is 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(C4CCC(C5CCC(CCCCCCC)CC5)CC4)cc3/C=N/N(CCCCCCOC(=O)C=C)c3nc4ccccc4s3)CC2)cc1.C=CC(=O)OCCCCOC(=O)C1CCC(COc2ccc(OCC3CCC(C)CC3)cc2/C=N/N(CCCCCCCCCCOC(=O)C(=C)C)c2nc3ccccc3s2)CC1.C=CC(=O)OCCN(/N=C/c1c(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(=C)C(F)(F)F)cc3)cc2)ccc(OC(=O)C2CCC(OC(=O)c3ccc(CCCC)cc3)CC2)c1F)c1ccc2ccccc2c1.

What is the InChIKey of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

The InChIKey is DJGIIZGCJFODJX-UJLMEQHHSA-N. The full InChI is InChI=1S/C65H87N3O9S.C62H58F4N2O13.C51H71N3O8S/c1-4-7-8-9-14-21-48-24-26-49(27-25-48)50-28-30-51(31-29-50)54-36-41-59(55(46-54)47-66-68(42-17-10-11-19-44-74-61(69)5-2)65-67-58-22-15-16-23-60(58)78-65)77-64(72)53-34-32-52(33-35-53)63(71)76-57-39-37-56(38-40-57)73-43-18-12-13-20-45-75-62(70)6-3;1-4-6-11-41-14-16-43(17-15-41)58(71)78-50-30-23-46(24-31-50)61(74)81-54-33-32-53(52(56(54)63)39-67-68(34-37-76-55(69)5-2)48-25-18-42-12-7-8-13-47(42)38-48)80-60(73)45-21-28-51(29-22-45)79-59(72)44-19-26-49(27-20-44)75-35-9-10-36-77-57(70)40(3)62(64,65)66;1-5-48(55)58-31-16-17-33-60-50(57)42-26-24-41(25-27-42)37-62-46-29-28-44(61-36-40-22-20-39(4)21-23-40)34-43(46)35-52-54(51-53-45-18-12-13-19-47(45)63-51)30-14-10-8-6-7-9-11-15-32-59-49(56)38(2)3/h5-6,15-16,22-23,36-41,46-53H,2-4,7-14,17-21,24-35,42-45H2,1H3;5,7-8,12-22,25-29,32-33,38-39,46,50H,2-4,6,9-11,23-24,30-31,34-37H2,1H3;5,12-13,18-19,28-29,34-35,39-42H,1-2,6-11,14-17,20-27,30-33,36-37H2,3-4H3/b66-47+;67-39+;52-35+.

What are the key properties of 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 3087.84 g/mol, XLogP of 40.14, 85 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[4-[2-fluoro-3-[(E)-[naphthalen-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-[4-[4-[2-(trifluoromethyl)prop-2-enoyloxy]butoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylcyclohexyl] 4-butylbenzoate;4-prop-2-enoyloxybutyl 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[10-(2-methylprop-2-enoyloxy)decyl]hydrazinylidene]methyl]-4-[(4-methylcyclohexyl)methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172967084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).