[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate

C17H14Cl3NO3 — CID 7723024

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl3NO3/c1-9-5-10(2)16(14(20)6-9)21-15(22)8-24-17(23)12-7-11(18)3-4-13(12)19/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyCZUMHUQTBXABHI-UHFFFAOYSA-N
MW386.66 g/mol
LogP5.06
Rot. Bonds4

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate (PubChem CID 7723024) has the molecular formula C17H14Cl3NO3 and a molecular weight of 386.66 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
PubChem CID7723024
Molecular FormulaC17H14Cl3NO3
Molecular Weight386.66 g/mol
Exact Mass385.00
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl3NO3/c1-9-5-10(2)16(14(20)6-9)21-15(22)8-24-17(23)12-7-11(18)3-4-13(12)19/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyCZUMHUQTBXABHI-UHFFFAOYSA-N
XLogP5.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7508924
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786024
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579062
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555876
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468120
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908270
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066501
2-(2-bromo-4-chlorophenoxy)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 3966844
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865308
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 8018276
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2638255

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate (CID 7723024) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate is Cc1cc(C)c(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate?
The InChIKey is CZUMHUQTBXABHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO3/c1-9-5-10(2)16(14(20)6-9)21-15(22)8-24-17(23)12-7-11(18)3-4-13(12)19/h3-7H,8H2,1-2H3,(H,21,22).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate has a molecular weight of 386.66 g/mol, XLogP of 5.06, 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] 2,5-dichlorobenzoate is sourced from PubChem (CID 7723024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).