1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate

C53H61ClO11S — CID 176768245

About 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate

1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 176768245) has the molecular formula C53H61ClO11S and a molecular weight of 941.58 g/mol. Its IUPAC name is 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 176768245
• Molecular Formula: C53H61ClO11S
• Molecular Weight: 941.58 g/mol
• Exact Mass: 940.36
• IUPAC Name: 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C(=O)Oc5ccc(OC)cc5C(C)(C)CC(C)(C)C)CC4)cc3)CC2)c(/C=C/C(=O)c2ccc(Cl)s2)c1
• InChI: InChI=1S/C53H61ClO11S/c1-52(2,3)32-53(4,5)42-31-41(61-7)22-25-45(42)65-51(59)37-12-10-34(11-13-37)48(56)62-29-28-33-8-19-39(20-9-33)63-49(57)35-14-16-36(17-15-35)50(58)64-44-24-21-40(60-6)30-38(44)18-23-43(55)46-26-27-47(54)66-46/h8-9,18-27,30-31,34-37H,10-17,28-29,32H2,1-7H3/b23-18+
• InChIKey: WUXSBGABNCVNKK-PTGBLXJZSA-N
• XLogP: 11.84
• TPSA: 140.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.58
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate (CID 176768245) is 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate is COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C(=O)Oc5ccc(OC)cc5C(C)(C)CC(C)(C)C)CC4)cc3)CC2)c(/C=C/C(=O)c2ccc(Cl)s2)c1.

What is the InChIKey of 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is WUXSBGABNCVNKK-PTGBLXJZSA-N. The full InChI is InChI=1S/C53H61ClO11S/c1-52(2,3)32-53(4,5)42-31-41(61-7)22-25-45(42)65-51(59)37-12-10-34(11-13-37)48(56)62-29-28-33-8-19-39(20-9-33)63-49(57)35-14-16-36(17-15-35)50(58)64-44-24-21-40(60-6)30-38(44)18-23-43(55)46-26-27-47(54)66-46/h8-9,18-27,30-31,34-37H,10-17,28-29,32H2,1-7H3/b23-18+.

What are the key properties of 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate?

1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 941.58 g/mol, XLogP of 11.84, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-methoxy-2-(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 176768245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).