[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate

C17H15Cl2NO3 — CID 2519875

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C17H15Cl2NO3/c1-10-3-4-11(2)13(7-10)17(22)23-9-16(21)20-15-8-12(18)5-6-14(15)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyAAPJCUDFCRIGEL-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.41
Rot. Bonds4

About [2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate

[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate (PubChem CID 2519875) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
PubChem CID2519875
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C17H15Cl2NO3/c1-10-3-4-11(2)13(7-10)17(22)23-9-16(21)20-15-8-12(18)5-6-14(15)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyAAPJCUDFCRIGEL-UHFFFAOYSA-N
XLogP4.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534707
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877926
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862809
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366056
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510554
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(4-methylphenyl)prop-2-enoate
CID 1189613

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate (CID 2519875) is [2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
The InChIKey is AAPJCUDFCRIGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-10-3-4-11(2)13(7-10)17(22)23-9-16(21)20-15-8-12(18)5-6-14(15)19/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate has a molecular weight of 352.22 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 2519875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).