N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate

C53H49ClN2O13S-2 — CID 176768066

About N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate

N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate (PubChem CID 176768066) has the molecular formula C53H49ClN2O13S-2 and a molecular weight of 989.50 g/mol. Its IUPAC name is N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate.

Molecular Properties

• Compound Name: N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate
• PubChem CID: 176768066
• Molecular Formula: C53H49ClN2O13S-2
• Molecular Weight: 989.50 g/mol
• Exact Mass: 988.27
• IUPAC Name: N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate
• SMILES: COc1ccc(C([O-])=NN=C([O-])c2ccc(OC(=O)C3CCC(C(=O)OCCc4ccc(OC(=O)C5CCC(C(=O)Oc6ccc(OC)cc6/C=C/C(=O)c6ccc(Cl)s6)CC5)cc4)CC3)cc2)cc1
• InChI: InChI=1S/C53H51ClN2O13S/c1-64-40-20-13-33(14-21-40)48(58)55-56-49(59)34-15-22-42(23-16-34)68-52(62)36-7-5-35(6-8-36)50(60)66-30-29-32-3-18-41(19-4-32)67-51(61)37-9-11-38(12-10-37)53(63)69-45-26-24-43(65-2)31-39(45)17-25-44(57)46-27-28-47(54)70-46/h3-4,13-28,31,35-38H,5-12,29-30H2,1-2H3,(H,55,58)(H,56,59)/p-2/b25-17+
• InChIKey: CLDMLOAQQNWQLF-KOEQRZSOSA-L
• XLogP: 7.96
• TPSA: 211.57 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.50
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate?

The IUPAC name of N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate (CID 176768066) is N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate.

What is the SMILES notation for N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate?

The canonical SMILES for N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate is COc1ccc(C([O-])=NN=C([O-])c2ccc(OC(=O)C3CCC(C(=O)OCCc4ccc(OC(=O)C5CCC(C(=O)Oc6ccc(OC)cc6/C=C/C(=O)c6ccc(Cl)s6)CC5)cc4)CC3)cc2)cc1.

What is the InChIKey of N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate?

The InChIKey is CLDMLOAQQNWQLF-KOEQRZSOSA-L. The full InChI is InChI=1S/C53H51ClN2O13S/c1-64-40-20-13-33(14-21-40)48(58)55-56-49(59)34-15-22-42(23-16-34)68-52(62)36-7-5-35(6-8-36)50(60)66-30-29-32-3-18-41(19-4-32)67-51(61)37-9-11-38(12-10-37)53(63)69-45-26-24-43(65-2)31-39(45)17-25-44(57)46-27-28-47(54)70-46/h3-4,13-28,31,35-38H,5-12,29-30H2,1-2H3,(H,55,58)(H,56,59)/p-2/b25-17+.

What are the key properties of N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate?

N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate has a molecular weight of 989.50 g/mol, XLogP of 7.96, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxycarbonyl]cyclohexanecarbonyl]oxyphenyl]-oxidomethylidene]-4-methoxybenzenecarbohydrazonate is sourced from PubChem (CID 176768066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).