[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate

C22H19ClN2O4 — CID 23916266

IUPAC[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O4/c1-2-19(29-22(27)15-12-13-24-20(23)14-15)21(26)25-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-14,19H,2H2,1H3,(H,25,26)
InChIKeyVVTFGLMJUWHRDE-UHFFFAOYSA-N
MW410.86 g/mol
LogP5.10
Rot. Bonds7

About [1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate

[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 23916266) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is [1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID23916266
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19ClN2O4/c1-2-19(29-22(27)15-12-13-24-20(23)14-15)21(26)25-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-14,19H,2H2,1H3,(H,25,26)
InChIKeyVVTFGLMJUWHRDE-UHFFFAOYSA-N
XLogP5.10
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.86
LogP ≤ 55.10
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-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23860556
3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid
CID 23745016
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate
CID 25034902
[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23972320
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate
CID 23999712
(2R)-2-(3-chlorophenoxy)-N-(4-phenoxyphenyl)butanamide
CID 28576952
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23831957
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887941
[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23774297
(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate
CID 18122281
[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23832000
4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
CID 23745029

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate (CID 23916266) is [1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate is CCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is VVTFGLMJUWHRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-2-19(29-22(27)15-12-13-24-20(23)14-15)21(26)25-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-14,19H,2H2,1H3,(H,25,26).
What are the key properties of [1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate?
[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 410.86 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23916266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).