[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

C17H14ClFN2O5 — CID 7718199

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFN2O5/c1-10-5-6-11(21(24)25)7-15(10)20-16(22)9-26-17(23)8-12-13(18)3-2-4-14(12)19/h2-7H,8-9H2,1H3,(H,20,22)
InChIKeyLMSPGVYNWRMQOO-UHFFFAOYSA-N
MW380.76 g/mol
LogP3.42
Rot. Bonds6

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 7718199) has the molecular formula C17H14ClFN2O5 and a molecular weight of 380.76 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID7718199
Molecular FormulaC17H14ClFN2O5
Molecular Weight380.76 g/mol
Exact Mass380.06
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFN2O5/c1-10-5-6-11(21(24)25)7-15(10)20-16(22)9-26-17(23)8-12-13(18)3-2-4-14(12)19/h2-7H,8-9H2,1H3,(H,20,22)
InChIKeyLMSPGVYNWRMQOO-UHFFFAOYSA-N
XLogP3.42
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 53.42
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'}

Analyze [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate 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-cyano-4-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718394
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718393
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718355
[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-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630965
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8527070
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096
methyl 2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7718380
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796356

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 7718199) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is LMSPGVYNWRMQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O5/c1-10-5-6-11(21(24)25)7-15(10)20-16(22)9-26-17(23)8-12-13(18)3-2-4-14(12)19/h2-7H,8-9H2,1H3,(H,20,22).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 380.76 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 7718199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).