[5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate

C16H15FN4O2 — CID 175506700

IUPAC[5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate
SMILESCCC(=O)Oc1c(-c2ccc(F)cc2)ncn1Cc1ncc[nH]1
InChIInChI=1S/C16H15FN4O2/c1-2-14(22)23-16-15(11-3-5-12(17)6-4-11)20-10-21(16)9-13-18-7-8-19-13/h3-8,10H,2,9H2,1H3,(H,18,19)
InChIKeyYMWPDEGHBAHLMH-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.78
Rot. Bonds5

About [5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate

[5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate (PubChem CID 175506700) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate
PubChem CID175506700
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name[5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate
SMILESCCC(=O)Oc1c(-c2ccc(F)cc2)ncn1Cc1ncc[nH]1
InChIInChI=1S/C16H15FN4O2/c1-2-14(22)23-16-15(11-3-5-12(17)6-4-11)20-10-21(16)9-13-18-7-8-19-13/h3-8,10H,2,9H2,1H3,(H,18,19)
InChIKeyYMWPDEGHBAHLMH-UHFFFAOYSA-N
XLogP2.78
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)pyrazol-4-yl]pyridine
CID 67107247
1-ethyl-4,5-bis(4-fluorophenyl)imidazole
CID 56925474
3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(1H-imidazol-2-ylmethyl)imidazole-2-thione
CID 11165040
3-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 135107200
3-[5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]propanoic acid
CID 67015142
4-[5-(4-fluorophenyl)-3-(3-methoxypropyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 139552481
4-[5-(4-fluorophenyl)-3-[(2-methyltriazol-4-yl)methyl]imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 139552543
6-fluoro-1-(1H-imidazol-2-ylmethyl)-2,3-dihydroindole
CID 59556823
acetic acid;cobalt;bis(2-ethyl-1H-imidazole)
CID 5257802
4-[5-(4-fluorophenyl)-3-(pyridin-2-ylmethyl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 139552430
5-[[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]methyl]-2-methyl-1,3-thiazole
CID 139553745
4-[1-(diethoxymethyl)-5-(4-fluorophenyl)imidazol-4-yl]pyridine
CID 18367505

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate?
The IUPAC name of [5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate (CID 175506700) is [5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate.
What is the SMILES notation for [5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate?
The canonical SMILES for [5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate is CCC(=O)Oc1c(-c2ccc(F)cc2)ncn1Cc1ncc[nH]1.
What is the InChIKey of [5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate?
The InChIKey is YMWPDEGHBAHLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-2-14(22)23-16-15(11-3-5-12(17)6-4-11)20-10-21(16)9-13-18-7-8-19-13/h3-8,10H,2,9H2,1H3,(H,18,19).
What are the key properties of [5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate?
[5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate has a molecular weight of 314.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethyl)imidazol-4-yl] propanoate is sourced from PubChem (CID 175506700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).