[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

C16H13Cl3N2O4 — CID 16509014

IUPAC[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H13Cl3N2O4/c1-8(15(22)21-10-5-3-4-6-11(10)24-2)25-16(23)14-13(19)12(18)9(17)7-20-14/h3-8H,1-2H3,(H,21,22)
InChIKeyHMEVREDKCITXLK-UHFFFAOYSA-N
MW403.65 g/mol
LogP4.23
Rot. Bonds5

About [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16509014) has the molecular formula C16H13Cl3N2O4 and a molecular weight of 403.65 g/mol. Its IUPAC name is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16509014
Molecular FormulaC16H13Cl3N2O4
Molecular Weight403.65 g/mol
Exact Mass401.99
IUPAC Name[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCOc1ccccc1NC(=O)C(C)OC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H13Cl3N2O4/c1-8(15(22)21-10-5-3-4-6-11(10)24-2)25-16(23)14-13(19)12(18)9(17)7-20-14/h3-8H,1-2H3,(H,21,22)
InChIKeyHMEVREDKCITXLK-UHFFFAOYSA-N
XLogP4.23
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7284005
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 2628202
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 4613868
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16958541
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7478119
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711834
(2S)-2-(2,3-dichlorophenoxy)-N-(2-methoxyphenyl)propanamide
CID 7372354
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 2627789
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 2629891
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862498
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (CID 16509014) is [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is COc1ccccc1NC(=O)C(C)OC(=O)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is HMEVREDKCITXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O4/c1-8(15(22)21-10-5-3-4-6-11(10)24-2)25-16(23)14-13(19)12(18)9(17)7-20-14/h3-8H,1-2H3,(H,21,22).
What are the key properties of [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 403.65 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16509014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).