2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid

C19H15F3O3 — CID 167682714

IUPAC2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
SMILESC=CC(=O)Cc1cccc(Cc2cccc(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C19H15F3O3/c1-2-16(23)11-14-7-4-6-13(17(14)18(24)25)9-12-5-3-8-15(10-12)19(20,21)22/h2-8,10H,1,9,11H2,(H,24,25)
InChIKeyVTRHIZGNACHONU-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.29
Rot. Bonds6

About 2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid

2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid (PubChem CID 167682714) has the molecular formula C19H15F3O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
PubChem CID167682714
Molecular FormulaC19H15F3O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Name2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid
SMILESC=CC(=O)Cc1cccc(Cc2cccc(C(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C19H15F3O3/c1-2-16(23)11-14-7-4-6-13(17(14)18(24)25)9-12-5-3-8-15(10-12)19(20,21)22/h2-8,10H,1,9,11H2,(H,24,25)
InChIKeyVTRHIZGNACHONU-UHFFFAOYSA-N
XLogP4.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid?
The IUPAC name of 2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid (CID 167682714) is 2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid?
The canonical SMILES for 2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid is C=CC(=O)Cc1cccc(Cc2cccc(C(F)(F)F)c2)c1C(=O)O.
What is the InChIKey of 2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid?
The InChIKey is VTRHIZGNACHONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3/c1-2-16(23)11-14-7-4-6-13(17(14)18(24)25)9-12-5-3-8-15(10-12)19(20,21)22/h2-8,10H,1,9,11H2,(H,24,25).
What are the key properties of 2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid?
2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid has a molecular weight of 348.32 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxobut-3-enyl)-6-[[3-(trifluoromethyl)phenyl]methyl]benzoic acid is sourced from PubChem (CID 167682714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).