3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid

C17H15ClN2O5 — CID 23745016

IUPAC3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15ClN2O5/c1-2-13(25-17(24)11-6-7-19-14(18)9-11)15(21)20-12-5-3-4-10(8-12)16(22)23/h3-9,13H,2H2,1H3,(H,20,21)(H,22,23)
InChIKeyOHOUUIVDYRVWBQ-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.01
Rot. Bonds6

About 3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid

3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid (PubChem CID 23745016) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is 3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid
PubChem CID23745016
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid
SMILESCCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15ClN2O5/c1-2-13(25-17(24)11-6-7-19-14(18)9-11)15(21)20-12-5-3-4-10(8-12)16(22)23/h3-9,13H,2H2,1H3,(H,20,21)(H,22,23)
InChIKeyOHOUUIVDYRVWBQ-UHFFFAOYSA-N
XLogP3.01
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.01
H-Bond Donors ≤ 52
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
[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23916266
[1-[(3-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23972320
[1-oxo-1-[4-(pyridin-2-ylsulfamoyl)anilino]butan-2-yl] 2-chloropyridine-4-carboxylate
CID 25034902
4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
CID 23745029
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate
CID 23999712
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23831957
[1-(3-methoxyanilino)-1-oxobutan-2-yl] 3-aminobenzoate
CID 23745027
3-[2-(2,4-diethylphenoxy)butanoylamino]benzoic acid
CID 20665693
3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid
CID 23888274
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23774297

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid?
The IUPAC name of 3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid (CID 23745016) is 3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid?
The canonical SMILES for 3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid is CCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid?
The InChIKey is OHOUUIVDYRVWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-2-13(25-17(24)11-6-7-19-14(18)9-11)15(21)20-12-5-3-4-10(8-12)16(22)23/h3-9,13H,2H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid?
3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid has a molecular weight of 362.77 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid is sourced from PubChem (CID 23745016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).