[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate

C17H15ClN2O6 — CID 42963264

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
SMILESCOCC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClN2O6/c1-25-10-15(21)26-16(11-5-3-2-4-6-11)17(22)19-14-8-7-12(20(23)24)9-13(14)18/h2-9,16H,10H2,1H3,(H,19,22)
InChIKeyQQRBWOZPIIDVQK-UHFFFAOYSA-N
MW378.77 g/mol
LogP3.12
Rot. Bonds7

About [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate (PubChem CID 42963264) has the molecular formula C17H15ClN2O6 and a molecular weight of 378.77 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
PubChem CID42963264
Molecular FormulaC17H15ClN2O6
Molecular Weight378.77 g/mol
Exact Mass378.06
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
SMILESCOCC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClN2O6/c1-25-10-15(21)26-16(11-5-3-2-4-6-11)17(22)19-14-8-7-12(20(23)24)9-13(14)18/h2-9,16H,10H2,1H3,(H,19,22)
InChIKeyQQRBWOZPIIDVQK-UHFFFAOYSA-N
XLogP3.12
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 53.12
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'}

Analyze [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate 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

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenyl)acetate
CID 43007850
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42970001
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-acetamidohexanoate
CID 55734778
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 46538590
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 43012393
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 46790575
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
CID 24569584
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate (CID 42963264) is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate is COCC(=O)OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate?
The InChIKey is QQRBWOZPIIDVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6/c1-25-10-15(21)26-16(11-5-3-2-4-6-11)17(22)19-14-8-7-12(20(23)24)9-13(14)18/h2-9,16H,10H2,1H3,(H,19,22).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate?
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate has a molecular weight of 378.77 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate is sourced from PubChem (CID 42963264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).