3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid

C26H29F3N2O4 — CID 126752418

IUPAC3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1ccc(OCCCC(C)CC(=O)O)c(Cn2c(C)cnc2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C26H29F3N2O4/c1-17(14-24(32)33)5-4-12-34-23-11-6-18(2)13-21(23)16-31-19(3)15-30-25(31)20-7-9-22(10-8-20)35-26(27,28)29/h6-11,13,15,17H,4-5,12,14,16H2,1-3H3,(H,32,33)
InChIKeyRJEKLKWSUCAGDI-UHFFFAOYSA-N
MW490.52 g/mol
LogP6.38
Rot. Bonds11

About 3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid

3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid (PubChem CID 126752418) has the molecular formula C26H29F3N2O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
PubChem CID126752418
Molecular FormulaC26H29F3N2O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1ccc(OCCCC(C)CC(=O)O)c(Cn2c(C)cnc2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C26H29F3N2O4/c1-17(14-24(32)33)5-4-12-34-23-11-6-18(2)13-21(23)16-31-19(3)15-30-25(31)20-7-9-22(10-8-20)35-26(27,28)29/h6-11,13,15,17H,4-5,12,14,16H2,1-3H3,(H,32,33)
InChIKeyRJEKLKWSUCAGDI-UHFFFAOYSA-N
XLogP6.38
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 56.38
H-Bond Donors ≤ 51
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 3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of 3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid (CID 126752418) is 3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid is Cc1ccc(OCCCC(C)CC(=O)O)c(Cn2c(C)cnc2-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is RJEKLKWSUCAGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4/c1-17(14-24(32)33)5-4-12-34-23-11-6-18(2)13-21(23)16-31-19(3)15-30-25(31)20-7-9-22(10-8-20)35-26(27,28)29/h6-11,13,15,17H,4-5,12,14,16H2,1-3H3,(H,32,33).
What are the key properties of 3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 490.52 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 126752418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).