[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate

C18H17ClN2O5 — CID 8527070

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1C
InChIInChI=1S/C18H17ClN2O5/c1-11-3-4-13(7-12(11)2)8-18(23)26-10-17(22)20-16-6-5-14(21(24)25)9-15(16)19/h3-7,9H,8,10H2,1-2H3,(H,20,22)
InChIKeyVYCAJKAPBPKSNV-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.59
Rot. Bonds6

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 8527070) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
PubChem CID8527070
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1C
InChIInChI=1S/C18H17ClN2O5/c1-11-3-4-13(7-12(11)2)8-18(23)26-10-17(22)20-16-6-5-14(21(24)25)9-15(16)19/h3-7,9H,8,10H2,1-2H3,(H,20,22)
InChIKeyVYCAJKAPBPKSNV-UHFFFAOYSA-N
XLogP3.59
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844670
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828504
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705057
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537895
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18226281
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718199
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523956
2-(4-chloro-3-methylphenoxy)-N-(2-chloro-4-nitrophenyl)acetamide
CID 23770306
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55488507

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate (CID 8527070) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1C.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is VYCAJKAPBPKSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-11-3-4-13(7-12(11)2)8-18(23)26-10-17(22)20-16-6-5-14(21(24)25)9-15(16)19/h3-7,9H,8,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 376.80 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 8527070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).