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

C18H17ClN2O7 — CID 55512261

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H17ClN2O7/c1-10(17(22)20-12-5-7-15(26-2)16(9-12)27-3)28-18(23)13-6-4-11(19)8-14(13)21(24)25/h4-10H,1-3H3,(H,20,22)
InChIKeyJRCHPEHCTGLUEX-UHFFFAOYSA-N
MW408.79 g/mol
LogP3.45
Rot. Bonds7

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

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (PubChem CID 55512261) has the molecular formula C18H17ClN2O7 and a molecular weight of 408.79 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
PubChem CID55512261
Molecular FormulaC18H17ClN2O7
Molecular Weight408.79 g/mol
Exact Mass408.07
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H17ClN2O7/c1-10(17(22)20-12-5-7-15(26-2)16(9-12)27-3)28-18(23)13-6-4-11(19)8-14(13)21(24)25/h4-10H,1-3H3,(H,20,22)
InChIKeyJRCHPEHCTGLUEX-UHFFFAOYSA-N
XLogP3.45
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 4572506
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306389
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564402
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566263
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583093
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417910
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003079

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (CID 55512261) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is JRCHPEHCTGLUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O7/c1-10(17(22)20-12-5-7-15(26-2)16(9-12)27-3)28-18(23)13-6-4-11(19)8-14(13)21(24)25/h4-10H,1-3H3,(H,20,22).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate has a molecular weight of 408.79 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 55512261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).