[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C20H19ClN2O6 — CID 46620221

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCCCNC(=O)C(C)OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN2O6/c1-3-10-22-19(25)12(2)29-20(26)15-7-5-4-6-14(15)18(24)13-8-9-16(21)17(11-13)23(27)28/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)
InChIKeyHXERJCJVMXGRCX-UHFFFAOYSA-N
MW418.83 g/mol
LogP3.55
Rot. Bonds8

About [1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 46620221) has the molecular formula C20H19ClN2O6 and a molecular weight of 418.83 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID46620221
Molecular FormulaC20H19ClN2O6
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCCCNC(=O)C(C)OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN2O6/c1-3-10-22-19(25)12(2)29-20(26)15-7-5-4-6-14(15)18(24)13-8-9-16(21)17(11-13)23(27)28/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)
InChIKeyHXERJCJVMXGRCX-UHFFFAOYSA-N
XLogP3.55
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 53.55
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

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4643672
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616815
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 55313957
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 3955740
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972668
N-benzyl-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 4783520
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 9227826

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 46620221) is [1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is CCCNC(=O)C(C)OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is HXERJCJVMXGRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O6/c1-3-10-22-19(25)12(2)29-20(26)15-7-5-4-6-14(15)18(24)13-8-9-16(21)17(11-13)23(27)28/h4-9,11-12H,3,10H2,1-2H3,(H,22,25).
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 418.83 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 46620221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).