3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid

C20H17FN2O2 — CID 70304906

IUPAC3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid
SMILESO=C(O)c1cccc(C/C(=C\Cc2ncc[nH]2)c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN2O2/c21-18-7-4-15(5-8-18)16(6-9-19-22-10-11-23-19)12-14-2-1-3-17(13-14)20(24)25/h1-8,10-11,13H,9,12H2,(H,22,23)(H,24,25)/b16-6+
InChIKeyXHJVMEJDHQKUEJ-OMCISZLKSA-N
MW336.37 g/mol
LogP4.12
Rot. Bonds6

About 3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid

3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid (PubChem CID 70304906) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid
PubChem CID70304906
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid
SMILESO=C(O)c1cccc(C/C(=C\Cc2ncc[nH]2)c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN2O2/c21-18-7-4-15(5-8-18)16(6-9-19-22-10-11-23-19)12-14-2-1-3-17(13-14)20(24)25/h1-8,10-11,13H,9,12H2,(H,22,23)(H,24,25)/b16-6+
InChIKeyXHJVMEJDHQKUEJ-OMCISZLKSA-N
XLogP4.12
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid?
The IUPAC name of 3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid (CID 70304906) is 3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid is O=C(O)c1cccc(C/C(=C\Cc2ncc[nH]2)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid?
The InChIKey is XHJVMEJDHQKUEJ-OMCISZLKSA-N. The full InChI is InChI=1S/C20H17FN2O2/c21-18-7-4-15(5-8-18)16(6-9-19-22-10-11-23-19)12-14-2-1-3-17(13-14)20(24)25/h1-8,10-11,13H,9,12H2,(H,22,23)(H,24,25)/b16-6+.
What are the key properties of 3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid?
3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid has a molecular weight of 336.37 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoic acid is sourced from PubChem (CID 70304906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).