[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate

C19H17ClN2O7 — CID 31654745

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H17ClN2O7/c1-12(23)13-2-5-15(6-3-13)28-9-8-19(25)29-11-18(24)21-17-7-4-14(22(26)27)10-16(17)20/h2-7,10H,8-9,11H2,1H3,(H,21,24)
InChIKeyHMLKVWQWMAOMNI-UHFFFAOYSA-N
MW420.81 g/mol
LogP3.40
Rot. Bonds9

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate (PubChem CID 31654745) has the molecular formula C19H17ClN2O7 and a molecular weight of 420.81 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
PubChem CID31654745
Molecular FormulaC19H17ClN2O7
Molecular Weight420.81 g/mol
Exact Mass420.07
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C19H17ClN2O7/c1-12(23)13-2-5-15(6-3-13)28-9-8-19(25)29-11-18(24)21-17-7-4-14(22(26)27)10-16(17)20/h2-7,10H,8-9,11H2,1H3,(H,21,24)
InChIKeyHMLKVWQWMAOMNI-UHFFFAOYSA-N
XLogP3.40
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 53.40
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'}

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Related Compounds

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844670
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31655035
N-(2-chloro-4-nitrophenyl)-3-phenoxypropanamide
CID 108795459
N-(2-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840698
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654142
2-(4-chloro-3-methylphenoxy)-N-(2-chloro-4-nitrophenyl)acetamide
CID 23770306

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate (CID 31654745) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate is CC(=O)c1ccc(OCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
The InChIKey is HMLKVWQWMAOMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O7/c1-12(23)13-2-5-15(6-3-13)28-9-8-19(25)29-11-18(24)21-17-7-4-14(22(26)27)10-16(17)20/h2-7,10H,8-9,11H2,1H3,(H,21,24).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate has a molecular weight of 420.81 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate is sourced from PubChem (CID 31654745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).