[2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C19H17ClN2O6 — CID 2407399

IUPAC[2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCCCNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN2O6/c1-2-9-21-17(23)11-28-19(25)14-6-4-3-5-13(14)18(24)12-7-8-15(20)16(10-12)22(26)27/h3-8,10H,2,9,11H2,1H3,(H,21,23)
InChIKeyQKHNICJTZLIACS-UHFFFAOYSA-N
MW404.81 g/mol
LogP3.16
Rot. Bonds8

About [2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2407399) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2407399
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name[2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCCCNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN2O6/c1-2-9-21-17(23)11-28-19(25)14-6-4-3-5-13(14)18(24)12-7-8-15(20)16(10-12)22(26)27/h3-8,10H,2,9,11H2,1H3,(H,21,23)
InChIKeyQKHNICJTZLIACS-UHFFFAOYSA-N
XLogP3.16
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-(3-Cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2350847
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2402478
[2-(Methylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405263
[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405965
2-[(4-Chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester
CID 3904314
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 4141016
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4234768
[2-[2-[[2-(3-Amino-4-chlorobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16281985
[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 16309139
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-chloro-3-nitrobenzoate
CID 2352039
[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2376915

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2407399) is [2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is CCCNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is QKHNICJTZLIACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c1-2-9-21-17(23)11-28-19(25)14-6-4-3-5-13(14)18(24)12-7-8-15(20)16(10-12)22(26)27/h3-8,10H,2,9,11H2,1H3,(H,21,23).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 404.81 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2407399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).