[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate

C19H20FNO3 — CID 4257505

IUPAC[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESCCc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3/c1-4-14-7-5-6-12(2)17(14)21-18(22)13(3)24-19(23)15-8-10-16(20)11-9-15/h5-11,13H,4H2,1-3H3,(H,21,22)
InChIKeyQXEOPCFDMANRAR-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.88
Rot. Bonds5

About [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate

[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate (PubChem CID 4257505) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
PubChem CID4257505
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESCCc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3/c1-4-14-7-5-6-12(2)17(14)21-18(22)13(3)24-19(23)15-8-10-16(20)11-9-15/h5-11,13H,4H2,1-3H3,(H,21,22)
InChIKeyQXEOPCFDMANRAR-UHFFFAOYSA-N
XLogP3.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 23971950
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23943934
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 5078515
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 5007117
4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507760
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838438
[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7729333

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The IUPAC name of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate (CID 4257505) is [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate.
What is the SMILES notation for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The canonical SMILES for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate is CCc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc(F)cc1.
What is the InChIKey of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate?
The InChIKey is QXEOPCFDMANRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-4-14-7-5-6-12(2)17(14)21-18(22)13(3)24-19(23)15-8-10-16(20)11-9-15/h5-11,13H,4H2,1-3H3,(H,21,22).
What are the key properties of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate?
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate has a molecular weight of 329.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate is sourced from PubChem (CID 4257505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).