[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C21H17ClFN3O5 — CID 16529381

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIInChI=1S/C21H17ClFN3O5/c1-11-18(20(26-31-11)19-15(22)4-3-5-16(19)23)21(29)30-10-17(28)25-14-8-6-13(7-9-14)24-12(2)27/h3-9H,10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyKNTHUOAIIULILU-UHFFFAOYSA-N
MW445.83 g/mol
LogP4.20
Rot. Bonds6

About [2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 16529381) has the molecular formula C21H17ClFN3O5 and a molecular weight of 445.83 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID16529381
Molecular FormulaC21H17ClFN3O5
Molecular Weight445.83 g/mol
Exact Mass445.08
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1
InChIInChI=1S/C21H17ClFN3O5/c1-11-18(20(26-31-11)19-15(22)4-3-5-16(19)23)21(29)30-10-17(28)25-14-8-6-13(7-9-14)24-12(2)27/h3-9H,10H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyKNTHUOAIIULILU-UHFFFAOYSA-N
XLogP4.20
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate with MolForge

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529376
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529383
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529303
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529337
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341111
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8762863
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529311
[2-(4-acetylanilino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8704980
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341145
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529283
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 27894657

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 16529381) is [2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is KNTHUOAIIULILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O5/c1-11-18(20(26-31-11)19-15(22)4-3-5-16(19)23)21(29)30-10-17(28)25-14-8-6-13(7-9-14)24-12(2)27/h3-9H,10H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 445.83 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 16529381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).