[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate

C18H16Cl3NO3 — CID 7170402

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C18H16Cl3NO3/c1-3-11-6-4-5-10(2)17(11)22-14(23)9-25-18(24)15-12(19)7-8-13(20)16(15)21/h4-8H,3,9H2,1-2H3,(H,22,23)
InChIKeyBEQBEXBERIOOLH-UHFFFAOYSA-N
MW400.69 g/mol
LogP5.31
Rot. Bonds5

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 7170402) has the molecular formula C18H16Cl3NO3 and a molecular weight of 400.69 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID7170402
Molecular FormulaC18H16Cl3NO3
Molecular Weight400.69 g/mol
Exact Mass399.02
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C18H16Cl3NO3/c1-3-11-6-4-5-10(2)17(11)22-14(23)9-25-18(24)15-12(19)7-8-13(20)16(15)21/h4-8H,3,9H2,1-2H3,(H,22,23)
InChIKeyBEQBEXBERIOOLH-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2700968
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021597
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenoxy)acetate
CID 2467910
N-(2-ethyl-6-methylphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19178089
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825120
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2700958
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2636706
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665500
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292194

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 7170402) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate is CCc1cccc(C)c1NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is BEQBEXBERIOOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NO3/c1-3-11-6-4-5-10(2)17(11)22-14(23)9-25-18(24)15-12(19)7-8-13(20)16(15)21/h4-8H,3,9H2,1-2H3,(H,22,23).
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 400.69 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 7170402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).