[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate

C15H10Cl4N2O3 — CID 7764963

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C15H10Cl4N2O3/c16-8-4-10(18)14(11(19)5-8)21-13(22)6-24-15(23)7-1-2-9(17)12(20)3-7/h1-5H,6,20H2,(H,21,22)
InChIKeyVZLZTTCQAFUUSR-UHFFFAOYSA-N
MW408.07 g/mol
LogP4.68
Rot. Bonds4

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate (PubChem CID 7764963) has the molecular formula C15H10Cl4N2O3 and a molecular weight of 408.07 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
PubChem CID7764963
Molecular FormulaC15H10Cl4N2O3
Molecular Weight408.07 g/mol
Exact Mass405.94
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C15H10Cl4N2O3/c16-8-4-10(18)14(11(19)5-8)21-13(22)6-24-15(23)7-1-2-9(17)12(20)3-7/h1-5H,6,20H2,(H,21,22)
InChIKeyVZLZTTCQAFUUSR-UHFFFAOYSA-N
XLogP4.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.07
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-hydroxybenzoate
CID 2624996
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 4531982
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
CID 2347807
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7765030
[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571699
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate
CID 23904784
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513327
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501312

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate (CID 7764963) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)ccc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is VZLZTTCQAFUUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl4N2O3/c16-8-4-10(18)14(11(19)5-8)21-13(22)6-24-15(23)7-1-2-9(17)12(20)3-7/h1-5H,6,20H2,(H,21,22).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate has a molecular weight of 408.07 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7764963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).