[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate

C16H13Cl2NO3 — CID 2563169

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-10-3-2-4-11(7-10)16(21)22-9-15(20)19-14-6-5-12(17)8-13(14)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyPAGNKIUEAMVOAA-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.10
Rot. Bonds4

About [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate

[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate (PubChem CID 2563169) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
PubChem CID2563169
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H13Cl2NO3/c1-10-3-2-4-11(7-10)16(21)22-9-15(20)19-14-6-5-12(17)8-13(14)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyPAGNKIUEAMVOAA-UHFFFAOYSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612544
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 7044367
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903793
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629236
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694345
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998914
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782622
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860621

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate (CID 2563169) is [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate?
The InChIKey is PAGNKIUEAMVOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-10-3-2-4-11(7-10)16(21)22-9-15(20)19-14-6-5-12(17)8-13(14)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate?
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate has a molecular weight of 338.19 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 2563169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).