4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C59H66N2O16S — CID 144852099

About 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 144852099) has the molecular formula C59H66N2O16S and a molecular weight of 1091.24 g/mol. Its IUPAC name is 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 144852099
• Molecular Formula: C59H66N2O16S
• Molecular Weight: 1091.24 g/mol
• Exact Mass: 1090.41
• IUPAC Name: 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4sc(C5=CC=C([N+](=O)[O-])CC5)nc34)CC2)cc1
• InChI: InChI=1S/C59H66N2O16S/c1-3-51(62)72-37-11-7-5-9-35-70-45-25-29-47(30-26-45)74-56(64)40-13-17-42(18-14-40)58(66)76-49-33-34-50(54-53(49)60-55(78-54)39-21-23-44(24-22-39)61(68)69)77-59(67)43-19-15-41(16-20-43)57(65)75-48-31-27-46(28-32-48)71-36-10-6-8-12-38-73-52(63)4-2/h3-4,21,23,25-34,40-43H,1-2,5-20,22,24,35-38H2
• InChIKey: UILHCEZBHJNQLX-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 232.29 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.24
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 144852099) is 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c4sc(C5=CC=C([N+](=O)[O-])CC5)nc34)CC2)cc1.

What is the InChIKey of 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is UILHCEZBHJNQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66N2O16S/c1-3-51(62)72-37-11-7-5-9-35-70-45-25-29-47(30-26-45)74-56(64)40-13-17-42(18-14-40)58(66)76-49-33-34-50(54-53(49)60-55(78-54)39-21-23-44(24-22-39)61(68)69)77-59(67)43-19-15-41(16-20-43)57(65)75-48-31-27-46(28-32-48)71-36-10-6-8-12-38-73-52(63)4-2/h3-4,21,23,25-34,40-43H,1-2,5-20,22,24,35-38H2.

What are the key properties of 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?

4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1091.24 g/mol, XLogP of 11.61, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 144852099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).