[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate

C23H19ClFNO3 — CID 42963369

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(F)cc2Cl)c2ccccc2)c1
InChIInChI=1S/C23H19ClFNO3/c1-14-8-9-15(2)20(12-14)26-22(27)21(16-6-4-3-5-7-16)29-23(28)18-11-10-17(25)13-19(18)24/h3-13,21H,1-2H3,(H,26,27)
InChIKeyKLAIXFSLPVOECL-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.63
Rot. Bonds5

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate (PubChem CID 42963369) has the molecular formula C23H19ClFNO3 and a molecular weight of 411.86 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate
PubChem CID42963369
Molecular FormulaC23H19ClFNO3
Molecular Weight411.86 g/mol
Exact Mass411.10
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(F)cc2Cl)c2ccccc2)c1
InChIInChI=1S/C23H19ClFNO3/c1-14-8-9-15(2)20(12-14)26-22(27)21(16-6-4-3-5-7-16)29-23(28)18-11-10-17(25)13-19(18)24/h3-13,21H,1-2H3,(H,26,27)
InChIKeyKLAIXFSLPVOECL-UHFFFAOYSA-N
XLogP5.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
CID 8620075
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 41236822
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,4-difluorobenzoate
CID 4853977
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 42963212
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
(2R)-2-(2,4-difluorophenoxy)-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 51645271
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510726
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
CID 2390740
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 4841741
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate (CID 42963369) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate is Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(F)cc2Cl)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is KLAIXFSLPVOECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO3/c1-14-8-9-15(2)20(12-14)26-22(27)21(16-6-4-3-5-7-16)29-23(28)18-11-10-17(25)13-19(18)24/h3-13,21H,1-2H3,(H,26,27).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 411.86 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 42963369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).