[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate

C25H27ClN2O6 — CID 42921189

IUPAC[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N/OCC(=O)OCC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1
InChIInChI=1S/C25H27ClN2O6/c1-28(25(14-6-5-9-22(25)29)20-7-3-4-8-21(20)26)23(30)16-33-24(31)17-34-27-15-18-10-12-19(32-2)13-11-18/h3-4,7-8,10-13,15H,5-6,9,14,16-17H2,1-2H3/b27-15+
InChIKeyMZTIUGYGVIDWBR-JFLMPSFJSA-N
MW486.95 g/mol
LogP3.74
Rot. Bonds9

About [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate

[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 42921189) has the molecular formula C25H27ClN2O6 and a molecular weight of 486.95 g/mol. Its IUPAC name is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
PubChem CID42921189
Molecular FormulaC25H27ClN2O6
Molecular Weight486.95 g/mol
Exact Mass486.16
IUPAC Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N/OCC(=O)OCC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1
InChIInChI=1S/C25H27ClN2O6/c1-28(25(14-6-5-9-22(25)29)20-7-3-4-8-21(20)26)23(30)16-33-24(31)17-34-27-15-18-10-12-19(32-2)13-11-18/h3-4,7-8,10-13,15H,5-6,9,14,16-17H2,1-2H3/b27-15+
InChIKeyMZTIUGYGVIDWBR-JFLMPSFJSA-N
XLogP3.74
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate (CID 42921189) is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate.
What is the SMILES notation for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The canonical SMILES for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate is COc1ccc(/C=N/OCC(=O)OCC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1.
What is the InChIKey of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The InChIKey is MZTIUGYGVIDWBR-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H27ClN2O6/c1-28(25(14-6-5-9-22(25)29)20-7-3-4-8-21(20)26)23(30)16-33-24(31)17-34-27-15-18-10-12-19(32-2)13-11-18/h3-4,7-8,10-13,15H,5-6,9,14,16-17H2,1-2H3/b27-15+.
What are the key properties of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate?
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 486.95 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 42921189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).