[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C17H12ClFN2O4 — CID 7825440

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C17H12ClFN2O4/c1-9-14(17(23)24-8-13(22)12-6-3-7-20-12)16(21-25-9)15-10(18)4-2-5-11(15)19/h2-7,20H,8H2,1H3
InChIKeyDMLBIMVRAJEQBK-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.81
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 7825440) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID7825440
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C17H12ClFN2O4/c1-9-14(17(23)24-8-13(22)12-6-3-7-20-12)16(21-25-9)15-10(18)4-2-5-11(15)19/h2-7,20H,8H2,1H3
InChIKeyDMLBIMVRAJEQBK-UHFFFAOYSA-N
XLogP3.81
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.81
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-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 7825440) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is DMLBIMVRAJEQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c1-9-14(17(23)24-8-13(22)12-6-3-7-20-12)16(21-25-9)15-10(18)4-2-5-11(15)19/h2-7,20H,8H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 362.74 g/mol, XLogP of 3.81, 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-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7825440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).