2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid

C21H19FN2O2 — CID 70210596

IUPAC2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
SMILESO=C(O)c1cc(C=CCc2ncc[nH]2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O2/c22-18-10-6-15(7-11-18)4-8-17-9-5-16(14-19(17)21(25)26)2-1-3-20-23-12-13-24-20/h1-2,5-7,9-14H,3-4,8H2,(H,23,24)(H,25,26)
InChIKeyPZGVWGGSWAFWFI-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.29
Rot. Bonds7

About 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid

2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid (PubChem CID 70210596) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
PubChem CID70210596
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
SMILESO=C(O)c1cc(C=CCc2ncc[nH]2)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C21H19FN2O2/c22-18-10-6-15(7-11-18)4-8-17-9-5-16(14-19(17)21(25)26)2-1-3-20-23-12-13-24-20/h1-2,5-7,9-14H,3-4,8H2,(H,23,24)(H,25,26)
InChIKeyPZGVWGGSWAFWFI-UHFFFAOYSA-N
XLogP4.29
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid (CID 70210596) is 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid is O=C(O)c1cc(C=CCc2ncc[nH]2)ccc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is PZGVWGGSWAFWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c22-18-10-6-15(7-11-18)4-8-17-9-5-16(14-19(17)21(25)26)2-1-3-20-23-12-13-24-20/h1-2,5-7,9-14H,3-4,8H2,(H,23,24)(H,25,26).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid?
2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 350.39 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 70210596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).