[2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C16H11Cl3N2O4 — CID 2485001

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C16H11Cl3N2O4/c1-8(22)9-2-4-10(5-3-9)21-12(23)7-25-16(24)15-14(19)13(18)11(17)6-20-15/h2-6H,7H2,1H3,(H,21,23)
InChIKeyFBNQXBXEEIMJCF-UHFFFAOYSA-N
MW401.63 g/mol
LogP4.04
Rot. Bonds5

About [2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2485001) has the molecular formula C16H11Cl3N2O4 and a molecular weight of 401.63 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2485001
Molecular FormulaC16H11Cl3N2O4
Molecular Weight401.63 g/mol
Exact Mass399.98
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C16H11Cl3N2O4/c1-8(22)9-2-4-10(5-3-9)21-12(23)7-25-16(24)15-14(19)13(18)11(17)6-20-15/h2-6H,7H2,1H3,(H,21,23)
InChIKeyFBNQXBXEEIMJCF-UHFFFAOYSA-N
XLogP4.04
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4257818
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508965
[2-(3,4-difluoroanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4270126
[2-(ethylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4539118
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484863
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508938
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 41156292
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-(4-acetylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620514
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484985
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3279488

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2485001) is [2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CC(=O)c1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is FBNQXBXEEIMJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2O4/c1-8(22)9-2-4-10(5-3-9)21-12(23)7-25-16(24)15-14(19)13(18)11(17)6-20-15/h2-6H,7H2,1H3,(H,21,23).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 401.63 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2485001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).