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

C23H19ClFNO3 — CID 8620075

IUPAC[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cc(Cl)ccc2F)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)18-13-17(24)10-11-19(18)25/h3-13,21H,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyFVZNXIRRFJHAFD-OAQYLSRUSA-N
MW411.86 g/mol
LogP5.63
Rot. Bonds5

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

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate (PubChem CID 8620075) has the molecular formula C23H19ClFNO3 and a molecular weight of 411.86 g/mol. Its IUPAC name is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
PubChem CID8620075
Molecular FormulaC23H19ClFNO3
Molecular Weight411.86 g/mol
Exact Mass411.10
IUPAC Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cc(Cl)ccc2F)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)18-13-17(24)10-11-19(18)25/h3-13,21H,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyFVZNXIRRFJHAFD-OAQYLSRUSA-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

Analyze [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate
CID 42963369
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 41236822
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510726
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 42963212
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate (CID 8620075) is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate is Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cc(Cl)ccc2F)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is FVZNXIRRFJHAFD-OAQYLSRUSA-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)18-13-17(24)10-11-19(18)25/h3-13,21H,1-2H3,(H,26,27)/t21-/m1/s1.
What are the key properties of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate?
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-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 [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8620075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).