[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate

C17H15ClN2O6 — CID 3282059

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15ClN2O6/c1-10(16(21)19-12-4-6-13(25-2)7-5-12)26-17(22)11-3-8-14(18)15(9-11)20(23)24/h3-10H,1-2H3,(H,19,21)
InChIKeyCVQLFFFECFFAJU-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.44
Rot. Bonds6

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (PubChem CID 3282059) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
PubChem CID3282059
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H15ClN2O6/c1-10(16(21)19-12-4-6-13(25-2)7-5-12)26-17(22)11-3-8-14(18)15(9-11)20(23)24/h3-10H,1-2H3,(H,19,21)
InChIKeyCVQLFFFECFFAJU-UHFFFAOYSA-N
XLogP3.44
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.44
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-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764934
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7865891
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785878
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-tert-butyl-3-nitrobenzoate
CID 16797060
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785882
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate (CID 3282059) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is CVQLFFFECFFAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-10(16(21)19-12-4-6-13(25-2)7-5-12)26-17(22)11-3-8-14(18)15(9-11)20(23)24/h3-10H,1-2H3,(H,19,21).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 378.77 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 3282059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).