2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C24H29ClN2O5 — CID 55761661

IUPAC2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1C
InChIInChI=1S/C24H29ClN2O5/c1-15-20(23(30)32-14-13-31-4)16(2)26-21(15)22(29)27(3)24(12-8-7-11-19(24)28)17-9-5-6-10-18(17)25/h5-6,9-10,26H,7-8,11-14H2,1-4H3
InChIKeyKZZAJNKMOWLAGH-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.20
Rot. Bonds7

About 2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55761661) has the molecular formula C24H29ClN2O5 and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55761661
Molecular FormulaC24H29ClN2O5
Molecular Weight460.96 g/mol
Exact Mass460.18
IUPAC Name2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1C
InChIInChI=1S/C24H29ClN2O5/c1-15-20(23(30)32-14-13-31-4)16(2)26-21(15)22(29)27(3)24(12-8-7-11-19(24)28)17-9-5-6-10-18(17)25/h5-6,9-10,26H,7-8,11-14H2,1-4H3
InChIKeyKZZAJNKMOWLAGH-UHFFFAOYSA-N
XLogP4.20
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55761661) is 2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1C.
What is the InChIKey of 2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KZZAJNKMOWLAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5/c1-15-20(23(30)32-14-13-31-4)16(2)26-21(15)22(29)27(3)24(12-8-7-11-19(24)28)17-9-5-6-10-18(17)25/h5-6,9-10,26H,7-8,11-14H2,1-4H3.
What are the key properties of 2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 460.96 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55761661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).