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-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate

C50H55ClO11S — CID 176768048

IUPAC1-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-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCC(C)(C)c1cc(OC)ccc1OC(=O)C1CCC(C(=O)OCCc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC)cc4/C=C/C(=O)c4ccc(Cl)s4)CC3)cc2)CC1
InChIInChI=1S/C50H55ClO11S/c1-6-50(2,3)40-30-39(58-5)21-24-43(40)62-49(56)35-11-9-32(10-12-35)46(53)59-28-27-31-7-18-37(19-8-31)60-47(54)33-13-15-34(16-14-33)48(55)61-42-23-20-38(57-4)29-36(42)17-22-41(52)44-25-26-45(51)63-44/h7-8,17-26,29-30,32-35H,6,9-16,27-28H2,1-5H3/b22-17+
InChIKeyAGGHTQHLTGFQBT-OQKWZONESA-N
MW899.50 g/mol
LogP10.82
Rot. Bonds17

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-methylbutan-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-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 176768048) has the molecular formula C50H55ClO11S and a molecular weight of 899.50 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-methylbutan-2-yl)phenyl] 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-[4-methoxy-2-(2-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID176768048
Molecular FormulaC50H55ClO11S
Molecular Weight899.50 g/mol
Exact Mass898.32
IUPAC Name1-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-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCCC(C)(C)c1cc(OC)ccc1OC(=O)C1CCC(C(=O)OCCc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC)cc4/C=C/C(=O)c4ccc(Cl)s4)CC3)cc2)CC1
InChIInChI=1S/C50H55ClO11S/c1-6-50(2,3)40-30-39(58-5)21-24-43(40)62-49(56)35-11-9-32(10-12-35)46(53)59-28-27-31-7-18-37(19-8-31)60-47(54)33-13-15-34(16-14-33)48(55)61-42-23-20-38(57-4)29-36(42)17-22-41(52)44-25-26-45(51)63-44/h7-8,17-26,29-30,32-35H,6,9-16,27-28H2,1-5H3/b22-17+
InChIKeyAGGHTQHLTGFQBT-OQKWZONESA-N
XLogP10.82
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.50
LogP ≤ 510.82
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-[4-methoxy-2-(2-methylbutan-2-yl)phenyl] 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-[4-methoxy-2-(2-methylbutan-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-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate (CID 176768048) 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-methylbutan-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-methylbutan-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-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate is CCC(C)(C)c1cc(OC)ccc1OC(=O)C1CCC(C(=O)OCCc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC)cc4/C=C/C(=O)c4ccc(Cl)s4)CC3)cc2)CC1.
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-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is AGGHTQHLTGFQBT-OQKWZONESA-N. The full InChI is InChI=1S/C50H55ClO11S/c1-6-50(2,3)40-30-39(58-5)21-24-43(40)62-49(56)35-11-9-32(10-12-35)46(53)59-28-27-31-7-18-37(19-8-31)60-47(54)33-13-15-34(16-14-33)48(55)61-42-23-20-38(57-4)29-36(42)17-22-41(52)44-25-26-45(51)63-44/h7-8,17-26,29-30,32-35H,6,9-16,27-28H2,1-5H3/b22-17+.
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-methylbutan-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-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 899.50 g/mol, XLogP of 10.82, 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-methylbutan-2-yl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 176768048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).