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-2,5-bis(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate

C61H77ClO11S — CID 176768255

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-2,5-bis(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-2,5-bis(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 176768255) has the molecular formula C61H77ClO11S and a molecular weight of 1053.80 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-2,5-bis(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-2,5-bis(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 176768255
• Molecular Formula: C61H77ClO11S
• Molecular Weight: 1053.80 g/mol
• Exact Mass: 1052.49
• 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-2,5-bis(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
• SMILES: COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C(=O)Oc5cc(C(C)(C)CC(C)(C)C)c(OC)cc5C(C)(C)CC(C)(C)C)CC4)cc3)CC2)c(/C=C/C(=O)c2ccc(Cl)s2)c1
• InChI: InChI=1S/C61H77ClO11S/c1-58(2,3)36-60(7,8)46-35-51(47(34-50(46)69-12)61(9,10)37-59(4,5)6)73-57(67)42-17-15-39(16-18-42)54(64)70-32-31-38-13-24-44(25-14-38)71-55(65)40-19-21-41(22-20-40)56(66)72-49-28-26-45(68-11)33-43(49)23-27-48(63)52-29-30-53(62)74-52/h13-14,23-30,33-35,39-42H,15-22,31-32,36-37H2,1-12H3/b27-23+
• InChIKey: GPIJQLMNZUTYJQ-SLEBQGDGSA-N
• XLogP: 14.56
• TPSA: 140.73 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.80
LogP ≤ 5	14.56
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-2,5-bis(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-2,5-bis(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate (CID 176768255) 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-2,5-bis(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-2,5-bis(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-2,5-bis(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate is COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C(=O)Oc5cc(C(C)(C)CC(C)(C)C)c(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-2,5-bis(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is GPIJQLMNZUTYJQ-SLEBQGDGSA-N. The full InChI is InChI=1S/C61H77ClO11S/c1-58(2,3)36-60(7,8)46-35-51(47(34-50(46)69-12)61(9,10)37-59(4,5)6)73-57(67)42-17-15-39(16-18-42)54(64)70-32-31-38-13-24-44(25-14-38)71-55(65)40-19-21-41(22-20-40)56(66)72-49-28-26-45(68-11)33-43(49)23-27-48(63)52-29-30-53(62)74-52/h13-14,23-30,33-35,39-42H,15-22,31-32,36-37H2,1-12H3/b27-23+.

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-2,5-bis(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-2,5-bis(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1053.80 g/mol, XLogP of 14.56, 19 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-2,5-bis(2,4,4-trimethylpentan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 176768255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).