4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid

C20H17BrN2O2 — CID 67049574

IUPAC4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid
SMILESCCn1cc(-c2ccc(C(=O)O)cc2)nc1C=Cc1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O2/c1-2-23-13-18(15-6-8-16(9-7-15)20(24)25)22-19(23)12-5-14-3-10-17(21)11-4-14/h3-13H,2H2,1H3,(H,24,25)
InChIKeyKQBAEWRYYNKWEH-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.20
Rot. Bonds5

About 4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid

4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid (PubChem CID 67049574) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid
PubChem CID67049574
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid
SMILESCCn1cc(-c2ccc(C(=O)O)cc2)nc1C=Cc1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O2/c1-2-23-13-18(15-6-8-16(9-7-15)20(24)25)22-19(23)12-5-14-3-10-17(21)11-4-14/h3-13H,2H2,1H3,(H,24,25)
InChIKeyKQBAEWRYYNKWEH-UHFFFAOYSA-N
XLogP5.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid (CID 67049574) is 4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid is CCn1cc(-c2ccc(C(=O)O)cc2)nc1C=Cc1ccc(Br)cc1.
What is the InChIKey of 4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid?
The InChIKey is KQBAEWRYYNKWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2/c1-2-23-13-18(15-6-8-16(9-7-15)20(24)25)22-19(23)12-5-14-3-10-17(21)11-4-14/h3-13H,2H2,1H3,(H,24,25).
What are the key properties of 4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid?
4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid has a molecular weight of 397.27 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-bromophenyl)ethenyl]-1-ethylimidazol-4-yl]benzoic acid is sourced from PubChem (CID 67049574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).