[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate

C17H16Cl2N2O4 — CID 23745021

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1Cl)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C17H16Cl2N2O4/c1-3-13(25-17(23)11-5-4-8-20-15(11)19)16(22)21-12-9-10(18)6-7-14(12)24-2/h4-9,13H,3H2,1-2H3,(H,21,22)
InChIKeyGTJNSTWKEDCWFV-UHFFFAOYSA-N
MW383.23 g/mol
LogP3.97
Rot. Bonds6

About [1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate

[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate (PubChem CID 23745021) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
PubChem CID23745021
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1Cl)C(=O)Nc1cc(Cl)ccc1OC
InChIInChI=1S/C17H16Cl2N2O4/c1-3-13(25-17(23)11-5-4-8-20-15(11)19)16(22)21-12-9-10(18)6-7-14(12)24-2/h4-9,13H,3H2,1-2H3,(H,21,22)
InChIKeyGTJNSTWKEDCWFV-UHFFFAOYSA-N
XLogP3.97
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860479
[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860478
[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999967
[1-[(2-methylquinolin-4-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23944297
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 4803801
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(2-methoxyphenoxy)butanamide
CID 40746091
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(3-methoxyphenoxy)butanamide
CID 92679526
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenoxy)butanamide
CID 30384530
N-(5-chloro-2-methoxyphenyl)-2-(2-methylphenoxy)butanamide
CID 43916218
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953599
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 28567804

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate (CID 23745021) is [1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate is CCC(OC(=O)c1cccnc1Cl)C(=O)Nc1cc(Cl)ccc1OC.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
The InChIKey is GTJNSTWKEDCWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-3-13(25-17(23)11-5-4-8-20-15(11)19)16(22)21-12-9-10(18)6-7-14(12)24-2/h4-9,13H,3H2,1-2H3,(H,21,22).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate?
[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate has a molecular weight of 383.23 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 23745021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).