ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H21ClN2O4 — CID 30502854

IUPACethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCCOc2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H21ClN2O4/c1-4-24-18(23)16-11(2)15(12(3)21-16)17(22)20-9-10-25-14-7-5-13(19)6-8-14/h5-8,21H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyRFJJLIOOZIEHEF-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.27
Rot. Bonds7

About ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 30502854) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID30502854
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Nameethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)NCCOc2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H21ClN2O4/c1-4-24-18(23)16-11(2)15(12(3)21-16)17(22)20-9-10-25-14-7-5-13(19)6-8-14/h5-8,21H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyRFJJLIOOZIEHEF-UHFFFAOYSA-N
XLogP3.27
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 30502854) is ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)NCCOc2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RFJJLIOOZIEHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-4-24-18(23)16-11(2)15(12(3)21-16)17(22)20-9-10-25-14-7-5-13(19)6-8-14/h5-8,21H,4,9-10H2,1-3H3,(H,20,22).
What are the key properties of ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 364.83 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 30502854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).