4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid

C19H20FNO3 — CID 3141860

IUPAC4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(CC(C(=O)O)C(C)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H20FNO3/c1-12-3-5-14(6-4-12)11-17(19(23)24)13(2)18(22)21-16-9-7-15(20)8-10-16/h3-10,13,17H,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyVZVZQCSDNMAZDA-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.65
Rot. Bonds6

About 4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid

4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid (PubChem CID 3141860) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
PubChem CID3141860
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCc1ccc(CC(C(=O)O)C(C)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C19H20FNO3/c1-12-3-5-14(6-4-12)11-17(19(23)24)13(2)18(22)21-16-9-7-15(20)8-10-16/h3-10,13,17H,11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyVZVZQCSDNMAZDA-UHFFFAOYSA-N
XLogP3.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-Phenylphenyl)carbamoyl]cyclopent-1-ene-1-carboxylic acid
CID 9948506
2-(2-(2-Fluorophenylamino)phenyl)acetic acid
CID 18546352
3-[2-(Anilinocarbonyl)-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
CID 2803729
3-({[3-(Trifluoromethyl)phenyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
3-(4-Methylphenyl)-2-oxo-1,2-dihydro-4-quinolinecarboxylic acid
CID 1476800
2-((3,4-Dimethylphenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2732796
2-[(1-Naphthylamino)carbonyl]cyclohexanecarboxylic acid
CID 307341
3-[4-[(4-~{Tert}-butylphenyl)carbonylamino]phenyl]propanoic acid
CID 17341936
5-Oxo-3-phenyl-5-(4-phenylanilino)pentanoic acid
CID 2812802
3-{[(2-Isopropylphenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2887075
2-Benzyl-N-(4-fluoro-phenyl)-succinamic acid
CID 3133541
2-{[4-(4-Toluidinocarbonyl)anilino]carbonyl}cyclohexanecarboxylic acid
CID 3831696

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid (CID 3141860) is 4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid is Cc1ccc(CC(C(=O)O)C(C)C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is VZVZQCSDNMAZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-12-3-5-14(6-4-12)11-17(19(23)24)13(2)18(22)21-16-9-7-15(20)8-10-16/h3-10,13,17H,11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 329.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 3141860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).