[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate

C16H13Cl3N2O3 — CID 23860479

IUPAC[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1Cl)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H13Cl3N2O3/c1-2-13(24-16(23)12-4-3-5-20-14(12)19)15(22)21-11-7-9(17)6-10(18)8-11/h3-8,13H,2H2,1H3,(H,21,22)
InChIKeyHAKSOEVWXDNSSQ-UHFFFAOYSA-N
MW387.65 g/mol
LogP4.62
Rot. Bonds5

About [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate

[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate (PubChem CID 23860479) has the molecular formula C16H13Cl3N2O3 and a molecular weight of 387.65 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
PubChem CID23860479
Molecular FormulaC16H13Cl3N2O3
Molecular Weight387.65 g/mol
Exact Mass386.00
IUPAC Name[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1Cl)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H13Cl3N2O3/c1-2-13(24-16(23)12-4-3-5-20-14(12)19)15(22)21-11-7-9(17)6-10(18)8-11/h3-8,13H,2H2,1H3,(H,21,22)
InChIKeyHAKSOEVWXDNSSQ-UHFFFAOYSA-N
XLogP4.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23745021
[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860478
[1-[(2-methylquinolin-4-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23944297
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999720
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2515263
[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 25038111
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23832049
[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999967
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2358707
(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate
CID 18122281
N-(3,5-dichlorophenyl)-2-phenoxybutanamide
CID 4099409
[1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23860556

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate (CID 23860479) is [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate is CCC(OC(=O)c1cccnc1Cl)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The InChIKey is HAKSOEVWXDNSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O3/c1-2-13(24-16(23)12-4-3-5-20-14(12)19)15(22)21-11-7-9(17)6-10(18)8-11/h3-8,13H,2H2,1H3,(H,21,22).
What are the key properties of [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate has a molecular weight of 387.65 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 23860479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).