2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid

C17H14F3NO4 — CID 4972507

IUPAC2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1cccc(C(F)(F)F)c1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)11-3-1-2-10(8-11)4-7-15(23)21-12-5-6-14(22)13(9-12)16(24)25/h1-3,5-6,8-9,22H,4,7H2,(H,21,23)(H,24,25)
InChIKeyOSZRJCGYOHHRHL-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.68
Rot. Bonds5

About 2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid

2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid (PubChem CID 4972507) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
PubChem CID4972507
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1cccc(C(F)(F)F)c1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)11-3-1-2-10(8-11)4-7-15(23)21-12-5-6-14(22)13(9-12)16(24)25/h1-3,5-6,8-9,22H,4,7H2,(H,21,23)(H,24,25)
InChIKeyOSZRJCGYOHHRHL-UHFFFAOYSA-N
XLogP3.68
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837317
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039
4-[4-hydroxy-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino]-4-oxobutanoic acid
CID 3023519
5-(3-cyclohexa-1,5-dien-1-ylpropanoylamino)-2-hydroxybenzoic acid
CID 167095026
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
3-phenyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 1304359
2-chloro-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 39997581
N-(4-anilinophenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 161345978
1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17371957
N-(3-chloro-4-hydroxyphenyl)-3-phenylpropanamide
CID 63936302
2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
CID 15574688
4-[3-(4-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54795283

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid (CID 4972507) is 2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid is O=C(CCc1cccc(C(F)(F)F)c1)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid?
The InChIKey is OSZRJCGYOHHRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c18-17(19,20)11-3-1-2-10(8-11)4-7-15(23)21-12-5-6-14(22)13(9-12)16(24)25/h1-3,5-6,8-9,22H,4,7H2,(H,21,23)(H,24,25).
What are the key properties of 2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid?
2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid has a molecular weight of 353.30 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 4972507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).