[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate

C21H15Cl2N3O5 — CID 24569584

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)ccc1Cl
InChIInChI=1S/C21H15Cl2N3O5/c22-15-8-6-13(10-17(15)24)21(28)31-19(12-4-2-1-3-5-12)20(27)25-18-9-7-14(26(29)30)11-16(18)23/h1-11,19H,24H2,(H,25,27)
InChIKeyJVGFWSFIOBWHJD-UHFFFAOYSA-N
MW460.27 g/mol
LogP5.02
Rot. Bonds6

About [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate (PubChem CID 24569584) has the molecular formula C21H15Cl2N3O5 and a molecular weight of 460.27 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
PubChem CID24569584
Molecular FormulaC21H15Cl2N3O5
Molecular Weight460.27 g/mol
Exact Mass459.04
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)ccc1Cl
InChIInChI=1S/C21H15Cl2N3O5/c22-15-8-6-13(10-17(15)24)21(28)31-19(12-4-2-1-3-5-12)20(27)25-18-9-7-14(26(29)30)11-16(18)23/h1-11,19H,24H2,(H,25,27)
InChIKeyJVGFWSFIOBWHJD-UHFFFAOYSA-N
XLogP5.02
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.27
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 43012393
[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] 6-methylpyridine-3-carboxylate
CID 46538590
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 98415695
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792749
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 42524006
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 4038546
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenyl)acetate
CID 43007850

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate (CID 24569584) is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate?
The InChIKey is JVGFWSFIOBWHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O5/c22-15-8-6-13(10-17(15)24)21(28)31-19(12-4-2-1-3-5-12)20(27)25-18-9-7-14(26(29)30)11-16(18)23/h1-11,19H,24H2,(H,25,27).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate?
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate has a molecular weight of 460.27 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 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] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 24569584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).