[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate

C18H18FNO3 — CID 5163376

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H18FNO3/c1-11-4-9-16(12(2)10-11)20-17(21)13(3)23-18(22)14-5-7-15(19)8-6-14/h4-10,13H,1-3H3,(H,20,21)
InChIKeyAJIXAEQXJHBTGI-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.63
Rot. Bonds4

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate (PubChem CID 5163376) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
PubChem CID5163376
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H18FNO3/c1-11-4-9-16(12(2)10-11)20-17(21)13(3)23-18(22)14-5-7-15(19)8-6-14/h4-10,13H,1-3H3,(H,20,21)
InChIKeyAJIXAEQXJHBTGI-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 46623738
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267874
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975389
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 46629971
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8940433
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55424032
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 46646312
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802923
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate (CID 5163376) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The InChIKey is AJIXAEQXJHBTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-11-4-9-16(12(2)10-11)20-17(21)13(3)23-18(22)14-5-7-15(19)8-6-14/h4-10,13H,1-3H3,(H,20,21).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate has a molecular weight of 315.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate is sourced from PubChem (CID 5163376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).