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

C24H25F3N2O3 — CID 129026944

IUPAC6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1OCCCCCC(=O)O
InChIInChI=1S/C24H25F3N2O3/c1-17-15-28-23(18-10-12-20(13-11-18)24(25,26)27)29(17)16-19-7-4-5-8-21(19)32-14-6-2-3-9-22(30)31/h4-5,7-8,10-13,15H,2-3,6,9,14,16H2,1H3,(H,30,31)
InChIKeyJOMHCZPJOKUGBR-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.95
Rot. Bonds10

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

6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid (PubChem CID 129026944) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
PubChem CID129026944
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1OCCCCCC(=O)O
InChIInChI=1S/C24H25F3N2O3/c1-17-15-28-23(18-10-12-20(13-11-18)24(25,26)27)29(17)16-19-7-4-5-8-21(19)32-14-6-2-3-9-22(30)31/h4-5,7-8,10-13,15H,2-3,6,9,14,16H2,1H3,(H,30,31)
InChIKeyJOMHCZPJOKUGBR-UHFFFAOYSA-N
XLogP5.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.95
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 6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid (CID 129026944) is 6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid is Cc1cnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccccc1OCCCCCC(=O)O.
What is the InChIKey of 6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is JOMHCZPJOKUGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-17-15-28-23(18-10-12-20(13-11-18)24(25,26)27)29(17)16-19-7-4-5-8-21(19)32-14-6-2-3-9-22(30)31/h4-5,7-8,10-13,15H,2-3,6,9,14,16H2,1H3,(H,30,31).
What are the key properties of 6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid?
6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 446.47 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 129026944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).