3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid

C17H14FNO4 — CID 108795529

IUPAC3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid
SMILESO=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H14FNO4/c18-13-6-4-11(5-7-13)15(20)8-9-16(21)19-14-3-1-2-12(10-14)17(22)23/h1-7,10H,8-9H2,(H,19,21)(H,22,23)
InChIKeyCJNGBCNOQSBNDZ-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.13
Rot. Bonds6

About 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid

3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid (PubChem CID 108795529) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid
PubChem CID108795529
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid
SMILESO=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H14FNO4/c18-13-6-4-11(5-7-13)15(20)8-9-16(21)19-14-3-1-2-12(10-14)17(22)23/h1-7,10H,8-9H2,(H,19,21)(H,22,23)
InChIKeyCJNGBCNOQSBNDZ-UHFFFAOYSA-N
XLogP3.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-anilinophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 46467442
4-(4-fluorophenyl)-N-(3-nitrophenyl)-4-oxobutanamide
CID 9411044
N-(3,4-difluorophenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 9165788
N-(3-fluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 26579364
N-[3-(ethylaminomethyl)phenyl]-4-(4-fluorophenyl)-4-oxobutanamide;hydrochloride
CID 119438414
4-oxo-N,4-diphenylbutanamide
CID 825307
4-[3-[(4-fluorophenyl)carbamoyl]anilino]-4-oxobutanoic acid
CID 26158821
N-(3-acetamidophenyl)-4-oxo-4-phenylbutanamide
CID 17418766
N-(3-methylphenyl)-4-oxo-4-phenylbutanamide
CID 7779680
4-oxo-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 55654482
4-(4-fluorophenyl)-N-(4-hydroxyphenyl)-4-oxobutanamide
CID 51186783
3-(4-carboxybutanoylamino)benzoic acid
CID 735327

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid (CID 108795529) is 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid is O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid?
The InChIKey is CJNGBCNOQSBNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4/c18-13-6-4-11(5-7-13)15(20)8-9-16(21)19-14-3-1-2-12(10-14)17(22)23/h1-7,10H,8-9H2,(H,19,21)(H,22,23).
What are the key properties of 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid?
3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid has a molecular weight of 315.30 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 108795529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).