[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate

C16H12Cl3NO3 — CID 7718015

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO3/c1-9-4-2-3-5-11(9)16(22)23-8-14(21)20-15-12(18)6-10(17)7-13(15)19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyQNYMZYJBHSIRKS-UHFFFAOYSA-N
MW372.64 g/mol
LogP4.75
Rot. Bonds4

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate (PubChem CID 7718015) has the molecular formula C16H12Cl3NO3 and a molecular weight of 372.64 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate
PubChem CID7718015
Molecular FormulaC16H12Cl3NO3
Molecular Weight372.64 g/mol
Exact Mass370.99
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3NO3/c1-9-4-2-3-5-11(9)16(22)23-8-14(21)20-15-12(18)6-10(17)7-13(15)19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyQNYMZYJBHSIRKS-UHFFFAOYSA-N
XLogP4.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.64
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-aminonaphthalene-2-carboxylate
CID 23904784
[2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate
CID 9067586
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylbenzoate
CID 7718016
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7723024
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823566
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508409
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-hydroxybenzoate
CID 2624996
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
CID 2347807
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624378
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2509700
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908270

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate (CID 7718015) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate is Cc1ccccc1C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate?
The InChIKey is QNYMZYJBHSIRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO3/c1-9-4-2-3-5-11(9)16(22)23-8-14(21)20-15-12(18)6-10(17)7-13(15)19/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate has a molecular weight of 372.64 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate is sourced from PubChem (CID 7718015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).