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

C19H12Cl3FN2O4 — CID 16529376

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H12Cl3FN2O4/c1-9-15(18(25-29-9)16-10(20)4-3-7-13(16)23)19(27)28-8-14(26)24-17-11(21)5-2-6-12(17)22/h2-7H,8H2,1H3,(H,24,26)
InChIKeyYWDXLAIJWJMGNQ-UHFFFAOYSA-N
MW457.67 g/mol
LogP5.54
Rot. Bonds5

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

[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 16529376) has the molecular formula C19H12Cl3FN2O4 and a molecular weight of 457.67 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID16529376
Molecular FormulaC19H12Cl3FN2O4
Molecular Weight457.67 g/mol
Exact Mass455.98
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C19H12Cl3FN2O4/c1-9-15(18(25-29-9)16-10(20)4-3-7-13(16)23)19(27)28-8-14(26)24-17-11(21)5-2-6-12(17)22/h2-7H,8H2,1H3,(H,24,26)
InChIKeyYWDXLAIJWJMGNQ-UHFFFAOYSA-N
XLogP5.54
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.67
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529381
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529383
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 8762863
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341111
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529311
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529303
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
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 16529376) is [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is YWDXLAIJWJMGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3FN2O4/c1-9-15(18(25-29-9)16-10(20)4-3-7-13(16)23)19(27)28-8-14(26)24-17-11(21)5-2-6-12(17)22/h2-7H,8H2,1H3,(H,24,26).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 457.67 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 16529376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).