[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate

C16H12Cl3N3O4 — CID 2527840

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H12Cl3N3O4/c17-10-5-12(19)13(6-11(10)18)22-14(23)7-26-15(24)8-1-3-9(4-2-8)21-16(20)25/h1-6H,7H2,(H,22,23)(H3,20,21,25)
InChIKeyNTJYLHFBRUWJFI-UHFFFAOYSA-N
MW416.65 g/mol
LogP3.93
Rot. Bonds5

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate (PubChem CID 2527840) has the molecular formula C16H12Cl3N3O4 and a molecular weight of 416.65 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate
PubChem CID2527840
Molecular FormulaC16H12Cl3N3O4
Molecular Weight416.65 g/mol
Exact Mass414.99
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C16H12Cl3N3O4/c17-10-5-12(19)13(6-11(10)18)22-14(23)7-26-15(24)8-1-3-9(4-2-8)21-16(20)25/h1-6H,7H2,(H,22,23)(H3,20,21,25)
InChIKeyNTJYLHFBRUWJFI-UHFFFAOYSA-N
XLogP3.93
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-(carbamoylamino)benzoate
CID 2527951
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate
CID 2527364
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 46793074
5-[[2-(4-aminobenzoyl)oxyacetyl]amino]-2-chlorobenzoic acid
CID 23887618
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate (CID 2527840) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate is NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate?
The InChIKey is NTJYLHFBRUWJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3O4/c17-10-5-12(19)13(6-11(10)18)22-14(23)7-26-15(24)8-1-3-9(4-2-8)21-16(20)25/h1-6H,7H2,(H,22,23)(H3,20,21,25).
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate has a molecular weight of 416.65 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 2527840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).