2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid

C26H29F3N2O3 — CID 126752373

IUPAC2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O
InChIInChI=1S/C26H29F3N2O3/c1-18-16-30-23(19-10-12-21(13-11-19)26(27,28)29)31(18)17-20-8-4-5-9-22(20)34-15-7-6-14-25(2,3)24(32)33/h4-5,8-13,16H,6-7,14-15,17H2,1-3H3,(H,32,33)
InChIKeyNCAIVHUTUKZEIG-UHFFFAOYSA-N
MW474.52 g/mol
LogP6.59
Rot. Bonds10

About 2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid

2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid (PubChem CID 126752373) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
PubChem CID126752373
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O
InChIInChI=1S/C26H29F3N2O3/c1-18-16-30-23(19-10-12-21(13-11-19)26(27,28)29)31(18)17-20-8-4-5-9-22(20)34-15-7-6-14-25(2,3)24(32)33/h4-5,8-13,16H,6-7,14-15,17H2,1-3H3,(H,32,33)
InChIKeyNCAIVHUTUKZEIG-UHFFFAOYSA-N
XLogP6.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of 2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid (CID 126752373) is 2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid is Cc1cnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is NCAIVHUTUKZEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-18-16-30-23(19-10-12-21(13-11-19)26(27,28)29)31(18)17-20-8-4-5-9-22(20)34-15-7-6-14-25(2,3)24(32)33/h4-5,8-13,16H,6-7,14-15,17H2,1-3H3,(H,32,33).
What are the key properties of 2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 474.52 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 126752373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).