2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid

C21H19ClN2O2 — CID 91573972

IUPAC2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCC=CCc1nc(Cl)cn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H19ClN2O2/c1-2-3-8-20-23-19(22)14-24(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21(25)26/h2-7,9-12,14H,8,13H2,1H3,(H,25,26)
InChIKeyJHUQONPNEQGFNH-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.07
Rot. Bonds6

About 2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 91573972) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID91573972
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCC=CCc1nc(Cl)cn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H19ClN2O2/c1-2-3-8-20-23-19(22)14-24(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21(25)26/h2-7,9-12,14H,8,13H2,1H3,(H,25,26)
InChIKeyJHUQONPNEQGFNH-UHFFFAOYSA-N
XLogP5.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[5-but-2-enyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 54466259
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
2-[4-[[5-[(E)-but-2-enyl]-2-oxo-3-propanoylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910605
2-[4-[(4-ethoxycarbonyl-2-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10644217
2-[4-(but-2-enoxymethyl)phenyl]benzoic acid
CID 76983543
2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54075528
2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid
CID 123444086
2-[4-[(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid
CID 139834996
1-[5-[(E)-but-2-enyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-one
CID 67869356
2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid
CID 142625758
2-[4-[[2-[(E)-but-2-enyl]-5-propoxy-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
CID 19750000
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid (CID 91573972) is 2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid is CC=CCc1nc(Cl)cn1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is JHUQONPNEQGFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-2-3-8-20-23-19(22)14-24(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21(25)26/h2-7,9-12,14H,8,13H2,1H3,(H,25,26).
What are the key properties of 2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 366.85 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 91573972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).