[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate

C20H19Cl2NO4 — CID 7432891

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C20H19Cl2NO4/c1-20(2,3)19(26)23-13-9-7-12(8-10-13)16(24)11-27-18(25)17-14(21)5-4-6-15(17)22/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyJKKUWFGIJCFURN-UHFFFAOYSA-N
MW408.28 g/mol
LogP5.02
Rot. Bonds5

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 7432891) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate
PubChem CID7432891
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C20H19Cl2NO4/c1-20(2,3)19(26)23-13-9-7-12(8-10-13)16(24)11-27-18(25)17-14(21)5-4-6-15(17)22/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyJKKUWFGIJCFURN-UHFFFAOYSA-N
XLogP5.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.28
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7432130
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7432871
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7432714
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7434203
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-bromobenzoate
CID 7433917
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 30926889
[2-(4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489040
[2-(4-chloroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723836
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 7434436
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 30927259
N-[4-[2-(3-chloro-4-fluorophenoxy)acetyl]phenyl]-2,2-dimethylpropanamide
CID 7432990
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 55355821

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate (CID 7432891) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate is CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is JKKUWFGIJCFURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-20(2,3)19(26)23-13-9-7-12(8-10-13)16(24)11-27-18(25)17-14(21)5-4-6-15(17)22/h4-10H,11H2,1-3H3,(H,23,26).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 408.28 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 7432891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).