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

C20H18ClFN2O4 — CID 7825438

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C20H18ClFN2O4/c1-10-8-13(11(2)24(10)4)16(25)9-27-20(26)17-12(3)28-23-19(17)18-14(21)6-5-7-15(18)22/h5-8H,9H2,1-4H3
InChIKeyYGQIMRBQIHOALB-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.44
Rot. Bonds5

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

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 7825438) has the molecular formula C20H18ClFN2O4 and a molecular weight of 404.83 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID7825438
Molecular FormulaC20H18ClFN2O4
Molecular Weight404.83 g/mol
Exact Mass404.09
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C20H18ClFN2O4/c1-10-8-13(11(2)24(10)4)16(25)9-27-20(26)17-12(3)28-23-19(17)18-14(21)6-5-7-15(18)22/h5-8H,9H2,1-4H3
InChIKeyYGQIMRBQIHOALB-UHFFFAOYSA-N
XLogP4.44
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 7825438) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)c1cc(C)n(C)c1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is YGQIMRBQIHOALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O4/c1-10-8-13(11(2)24(10)4)16(25)9-27-20(26)17-12(3)28-23-19(17)18-14(21)6-5-7-15(18)22/h5-8H,9H2,1-4H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 404.83 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7825438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).