1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate

C53H61ClO11S — CID 176768196

IUPAC1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate
SMILESCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C(=O)Oc5cc(C(C)(C)C)c(OC)cc5C(C)(C)C)CC4)cc3)CC2)c(/C=C/C(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C53H61ClO11S/c1-52(2,3)40-31-45(41(53(4,5)6)30-44(40)61-8)65-51(59)36-13-11-33(12-14-36)48(56)62-28-27-32-9-20-38(21-10-32)63-49(57)34-15-17-35(18-16-34)50(58)64-43-24-22-39(60-7)29-37(43)19-23-42(55)46-25-26-47(54)66-46/h9-10,19-26,29-31,33-36H,11-18,27-28H2,1-8H3/b23-19+
InChIKeyCDKDNBZWVXLIGR-FCDQGJHFSA-N
MW941.58 g/mol
LogP11.72
Rot. Bonds15

About 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-(2,5-ditert-butyl-4-methoxyphenyl) 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-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate (PubChem CID 176768196) 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-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate
PubChem CID176768196
Molecular FormulaC53H61ClO11S
Molecular Weight941.58 g/mol
Exact Mass940.36
IUPAC Name1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate
SMILESCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C(=O)Oc5cc(C(C)(C)C)c(OC)cc5C(C)(C)C)CC4)cc3)CC2)c(/C=C/C(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C53H61ClO11S/c1-52(2,3)40-31-45(41(53(4,5)6)30-44(40)61-8)65-51(59)36-13-11-33(12-14-36)48(56)62-28-27-32-9-20-38(21-10-32)63-49(57)34-15-17-35(18-16-34)50(58)64-43-24-22-39(60-7)29-37(43)19-23-42(55)46-25-26-47(54)66-46/h9-10,19-26,29-31,33-36H,11-18,27-28H2,1-8H3/b23-19+
InChIKeyCDKDNBZWVXLIGR-FCDQGJHFSA-N
XLogP11.72
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.58
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate with MolForge

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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-(2,5-ditert-butyl-4-methoxyphenyl) 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-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate (CID 176768196) is 1-O-[2-[4-[4-[2-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-4-methoxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-(2,5-ditert-butyl-4-methoxyphenyl) 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-(2,5-ditert-butyl-4-methoxyphenyl) 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-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate is COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCOC(=O)C4CCC(C(=O)Oc5cc(C(C)(C)C)c(OC)cc5C(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-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is CDKDNBZWVXLIGR-FCDQGJHFSA-N. The full InChI is InChI=1S/C53H61ClO11S/c1-52(2,3)40-31-45(41(53(4,5)6)30-44(40)61-8)65-51(59)36-13-11-33(12-14-36)48(56)62-28-27-32-9-20-38(21-10-32)63-49(57)34-15-17-35(18-16-34)50(58)64-43-24-22-39(60-7)29-37(43)19-23-42(55)46-25-26-47(54)66-46/h9-10,19-26,29-31,33-36H,11-18,27-28H2,1-8H3/b23-19+.
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-(2,5-ditert-butyl-4-methoxyphenyl) 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-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 941.58 g/mol, XLogP of 11.72, 15 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-(2,5-ditert-butyl-4-methoxyphenyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 176768196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).