[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate

C17H14ClF2NO3 — CID 7763930

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(F)cc2F)c(Cl)c1
InChIInChI=1S/C17H14ClF2NO3/c1-9-5-10(2)16(13(18)6-9)21-15(22)8-24-17(23)12-4-3-11(19)7-14(12)20/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyDVZAHPXBAKWQGK-UHFFFAOYSA-N
MW353.75 g/mol
LogP4.03
Rot. Bonds4

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 7763930) has the molecular formula C17H14ClF2NO3 and a molecular weight of 353.75 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID7763930
Molecular FormulaC17H14ClF2NO3
Molecular Weight353.75 g/mol
Exact Mass353.06
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(F)cc2F)c(Cl)c1
InChIInChI=1S/C17H14ClF2NO3/c1-9-5-10(2)16(13(18)6-9)21-15(22)8-24-17(23)12-4-3-11(19)7-14(12)20/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyDVZAHPXBAKWQGK-UHFFFAOYSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.75
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7723024
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7508924
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2382796
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7758956
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555034
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468120
2-(2-acetyl-4-fluorophenoxy)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 112774554
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823566
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764238
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786024

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate (CID 7763930) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc(F)cc2F)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is DVZAHPXBAKWQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO3/c1-9-5-10(2)16(13(18)6-9)21-15(22)8-24-17(23)12-4-3-11(19)7-14(12)20/h3-7H,8H2,1-2H3,(H,21,22).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 353.75 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 7763930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).