[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate

C17H13Cl3N2O6 — CID 46608689

IUPAC[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3N2O6/c1-8(16(23)21-14-7-12(19)11(18)6-13(14)20)28-17(24)10-5-9(22(25)26)3-4-15(10)27-2/h3-8H,1-2H3,(H,21,23)
InChIKeyAOFFRJALHZNYNJ-UHFFFAOYSA-N
MW447.66 g/mol
LogP4.75
Rot. Bonds6

About [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate (PubChem CID 46608689) has the molecular formula C17H13Cl3N2O6 and a molecular weight of 447.66 g/mol. Its IUPAC name is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
PubChem CID46608689
Molecular FormulaC17H13Cl3N2O6
Molecular Weight447.66 g/mol
Exact Mass445.98
IUPAC Name[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3N2O6/c1-8(16(23)21-14-7-12(19)11(18)6-13(14)20)28-17(24)10-5-9(22(25)26)3-4-15(10)27-2/h3-8H,1-2H3,(H,21,23)
InChIKeyAOFFRJALHZNYNJ-UHFFFAOYSA-N
XLogP4.75
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.66
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42963237
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 16518323
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608725
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564228
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564232
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604200

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate?
The IUPAC name of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate (CID 46608689) is [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate?
The InChIKey is AOFFRJALHZNYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O6/c1-8(16(23)21-14-7-12(19)11(18)6-13(14)20)28-17(24)10-5-9(22(25)26)3-4-15(10)27-2/h3-8H,1-2H3,(H,21,23).
What are the key properties of [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate?
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate has a molecular weight of 447.66 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 46608689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).