[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate

C17H14Cl2N2O6 — CID 7862700

IUPAC[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N2O6/c1-10(27-15-6-5-11(18)7-14(15)19)17(23)26-9-16(22)20-12-3-2-4-13(8-12)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyCKXOODQPSCIULZ-JTQLQIEISA-N
MW413.21 g/mol
LogP3.85
Rot. Bonds7

About [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate

[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 7862700) has the molecular formula C17H14Cl2N2O6 and a molecular weight of 413.21 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID7862700
Molecular FormulaC17H14Cl2N2O6
Molecular Weight413.21 g/mol
Exact Mass412.02
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl2N2O6/c1-10(27-15-6-5-11(18)7-14(15)19)17(23)26-9-16(22)20-12-3-2-4-13(8-12)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyCKXOODQPSCIULZ-JTQLQIEISA-N
XLogP3.85
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23822406
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862601
[2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7873004
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 2927512
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1322745
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 23764450
[2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872964
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133424
[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2554390
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872971
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872831

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate (CID 7862700) is [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is CKXOODQPSCIULZ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14Cl2N2O6/c1-10(27-15-6-5-11(18)7-14(15)19)17(23)26-9-16(22)20-12-3-2-4-13(8-12)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)/t10-/m0/s1.
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 413.21 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 7862700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).