[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate

C18H16Cl2N2O6 — CID 23822406

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16Cl2N2O6/c1-10(17(23)21-13-4-3-5-14(9-13)22(25)26)28-18(24)11(2)27-16-7-6-12(19)8-15(16)20/h3-11H,1-2H3,(H,21,23)
InChIKeyVEBHRBGCHAAEKI-UHFFFAOYSA-N
MW427.24 g/mol
LogP4.24
Rot. Bonds7

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate (PubChem CID 23822406) has the molecular formula C18H16Cl2N2O6 and a molecular weight of 427.24 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
PubChem CID23822406
Molecular FormulaC18H16Cl2N2O6
Molecular Weight427.24 g/mol
Exact Mass426.04
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16Cl2N2O6/c1-10(17(23)21-13-4-3-5-14(9-13)22(25)26)28-18(24)11(2)27-16-7-6-12(19)8-15(16)20/h3-11H,1-2H3,(H,21,23)
InChIKeyVEBHRBGCHAAEKI-UHFFFAOYSA-N
XLogP4.24
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 54.24
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

[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862700
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23958969
(2S)-2-(2-chlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 2631902
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 55422777
2-(2,3-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 42990450
(2R)-2-(2,4-dichlorophenoxy)-N-(3-methylphenyl)propanamide
CID 2164297
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872819
2-(3,4-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 13052549
(2S)-2-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
CID 7278991
2-(2,4-dichlorophenoxy)-N-(2,4-dinitrophenyl)propanamide
CID 5226893
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-chloro-4-nitrophenoxy)propanamide
CID 8956892
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 7865912

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate (CID 23822406) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate is CC(OC(=O)C(C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is VEBHRBGCHAAEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O6/c1-10(17(23)21-13-4-3-5-14(9-13)22(25)26)28-18(24)11(2)27-16-7-6-12(19)8-15(16)20/h3-11H,1-2H3,(H,21,23).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 427.24 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 23822406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).