7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid

C21H27F3N2O5 — CID 54354722

IUPAC7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1c(O)[nH]c(=O)n1CCCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O5/c22-21(23,24)15-8-7-9-16(14-15)31-13-6-5-12-26-17(19(29)25-20(26)30)10-3-1-2-4-11-18(27)28/h7-9,14,29H,1-6,10-13H2,(H,25,30)(H,27,28)
InChIKeyUIHVAUMZALIDGN-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.34
Rot. Bonds13

About 7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid

7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid (PubChem CID 54354722) has the molecular formula C21H27F3N2O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid
PubChem CID54354722
Molecular FormulaC21H27F3N2O5
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1c(O)[nH]c(=O)n1CCCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O5/c22-21(23,24)15-8-7-9-16(14-15)31-13-6-5-12-26-17(19(29)25-20(26)30)10-3-1-2-4-11-18(27)28/h7-9,14,29H,1-6,10-13H2,(H,25,30)(H,27,28)
InChIKeyUIHVAUMZALIDGN-UHFFFAOYSA-N
XLogP4.34
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid?
The IUPAC name of 7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid (CID 54354722) is 7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid.
What is the SMILES notation for 7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid?
The canonical SMILES for 7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid is O=C(O)CCCCCCc1c(O)[nH]c(=O)n1CCCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid?
The InChIKey is UIHVAUMZALIDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O5/c22-21(23,24)15-8-7-9-16(14-15)31-13-6-5-12-26-17(19(29)25-20(26)30)10-3-1-2-4-11-18(27)28/h7-9,14,29H,1-6,10-13H2,(H,25,30)(H,27,28).
What are the key properties of 7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid?
7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid has a molecular weight of 444.45 g/mol, XLogP of 4.34, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-hydroxy-2-oxo-3-[4-[3-(trifluoromethyl)phenoxy]butyl]-1H-imidazol-4-yl]heptanoic acid is sourced from PubChem (CID 54354722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).