ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C18H21ClN2O3 — CID 4157956

IUPACethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C18H21ClN2O3/c1-5-24-18(23)16-11(2)15(12(3)21(16)4)17(22)20-10-13-6-8-14(19)9-7-13/h6-9H,5,10H2,1-4H3,(H,20,22)
InChIKeyXGTQGZCQSQBIFJ-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 4157956) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID4157956
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Nameethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C18H21ClN2O3/c1-5-24-18(23)16-11(2)15(12(3)21(16)4)17(22)20-10-13-6-8-14(19)9-7-13/h6-9H,5,10H2,1-4H3,(H,20,22)
InChIKeyXGTQGZCQSQBIFJ-UHFFFAOYSA-N
XLogP3.40
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 4157956) is ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCc2ccc(Cl)cc2)c(C)n1C.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is XGTQGZCQSQBIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-5-24-18(23)16-11(2)15(12(3)21(16)4)17(22)20-10-13-6-8-14(19)9-7-13/h6-9H,5,10H2,1-4H3,(H,20,22).
What are the key properties of ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 348.83 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)methylcarbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 4157956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).