[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate

C19H20FNO3 — CID 4524973

IUPAC[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C19H20FNO3/c1-3-13(2)14-7-9-17(10-8-14)21-18(22)12-24-19(23)15-5-4-6-16(20)11-15/h4-11,13H,3,12H2,1-2H3,(H,21,22)
InChIKeyRMLGJHHJFORVMO-UHFFFAOYSA-N
MW329.37 g/mol
LogP4.13
Rot. Bonds6

About [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate

[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate (PubChem CID 4524973) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate
PubChem CID4524973
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C19H20FNO3/c1-3-13(2)14-7-9-17(10-8-14)21-18(22)12-24-19(23)15-5-4-6-16(20)11-15/h4-11,13H,3,12H2,1-2H3,(H,21,22)
InChIKeyRMLGJHHJFORVMO-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(benzoylamino)benzoate
CID 12914
2-(4-Fluorobenzoylamino)benzoic acid methyl ester
CID 310557
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
Colfenamate
CID 198806
Butyl 4-acetamidobenzoate
CID 2298826
2-Fluorobenzyl 2-(acetylamino)benzoate
CID 1262491
4-[(Bicyclo[4.1.0]heptane-7-carbonyl)-amino]-benzoic acid ethyl ester
CID 579213
Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
Methyl 4-{[2-amino-4-(propan-2-YL)phenyl]carbamoyl}benzoate
CID 762582

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate (CID 4524973) is [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate is CCC(C)c1ccc(NC(=O)COC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is RMLGJHHJFORVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-3-13(2)14-7-9-17(10-8-14)21-18(22)12-24-19(23)15-5-4-6-16(20)11-15/h4-11,13H,3,12H2,1-2H3,(H,21,22).
What are the key properties of [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate?
[2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 329.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylanilino)-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 4524973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).