[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C17H13ClN2O4 — CID 8851735

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C17H13ClN2O4/c1-10-15(16(20-24-10)11-5-2-3-6-12(11)18)17(22)23-9-14(21)13-7-4-8-19-13/h2-8,19H,9H2,1H3
InChIKeyKWJUAJJDOKEEHY-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.67
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 8851735) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID8851735
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C17H13ClN2O4/c1-10-15(16(20-24-10)11-5-2-3-6-12(11)18)17(22)23-9-14(21)13-7-4-8-19-13/h2-8,19H,9H2,1H3
InChIKeyKWJUAJJDOKEEHY-UHFFFAOYSA-N
XLogP3.67
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 8851735) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is KWJUAJJDOKEEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-10-15(16(20-24-10)11-5-2-3-6-12(11)18)17(22)23-9-14(21)13-7-4-8-19-13/h2-8,19H,9H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 344.75 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 8851735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).