[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate

C22H17F2NO3 — CID 2335239

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccccc2C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H17F2NO3/c1-14-6-8-15(9-7-14)17-4-2-3-5-18(17)22(27)28-13-21(26)25-16-10-11-19(23)20(24)12-16/h2-12H,13H2,1H3,(H,25,26)
InChIKeyKHEOWWKJHSWZOM-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.74
Rot. Bonds5

About [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate (PubChem CID 2335239) has the molecular formula C22H17F2NO3 and a molecular weight of 381.38 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
PubChem CID2335239
Molecular FormulaC22H17F2NO3
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccccc2C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H17F2NO3/c1-14-6-8-15(9-7-14)17-4-2-3-5-18(17)22(27)28-13-21(26)25-16-10-11-19(23)20(24)12-16/h2-12H,13H2,1H3,(H,25,26)
InChIKeyKHEOWWKJHSWZOM-UHFFFAOYSA-N
XLogP4.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate 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-(3,4-dimethylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229186
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 40955708
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 3616999
[2-(4-acetamidoanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229255
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075540
[2-(3-acetamidoanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229076
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065853
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 2454502
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 42963010
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165518
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-phenylbenzoate
CID 7554635

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate (CID 2335239) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate is Cc1ccc(-c2ccccc2C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate?
The InChIKey is KHEOWWKJHSWZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO3/c1-14-6-8-15(9-7-14)17-4-2-3-5-18(17)22(27)28-13-21(26)25-16-10-11-19(23)20(24)12-16/h2-12H,13H2,1H3,(H,25,26).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate has a molecular weight of 381.38 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate is sourced from PubChem (CID 2335239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).