[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate

C18H17ClN2O7 — CID 46509958

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OC(C)C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H17ClN2O7/c1-11(28-14-6-4-13(26-2)5-7-14)18(23)27-10-17(22)20-16-8-3-12(21(24)25)9-15(16)19/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyIGPWGYCLERBCDE-UHFFFAOYSA-N
MW408.79 g/mol
LogP3.21
Rot. Bonds8

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

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate (PubChem CID 46509958) has the molecular formula C18H17ClN2O7 and a molecular weight of 408.79 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
PubChem CID46509958
Molecular FormulaC18H17ClN2O7
Molecular Weight408.79 g/mol
Exact Mass408.07
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OC(C)C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H17ClN2O7/c1-11(28-14-6-4-13(26-2)5-7-14)18(23)27-10-17(22)20-16-8-3-12(21(24)25)9-15(16)19/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyIGPWGYCLERBCDE-UHFFFAOYSA-N
XLogP3.21
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 53.21
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-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867717
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984294
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222930
[2-(2,4-dichloroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984198
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
N-(2-chloro-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2832007
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate (CID 46509958) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate is COc1ccc(OC(C)C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate?
The InChIKey is IGPWGYCLERBCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O7/c1-11(28-14-6-4-13(26-2)5-7-14)18(23)27-10-17(22)20-16-8-3-12(21(24)25)9-15(16)19/h3-9,11H,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate has a molecular weight of 408.79 g/mol, XLogP of 3.21, 8 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] 2-(4-methoxyphenoxy)propanoate is sourced from PubChem (CID 46509958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).