6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid

C26H28F4N2O3 — CID 126752336

IUPAC6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
SMILESCc1cnc(-c2ccc(C(F)(F)F)c(F)c2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O
InChIInChI=1S/C26H28F4N2O3/c1-17-15-31-23(18-10-11-20(21(27)14-18)26(28,29)30)32(17)16-19-8-4-5-9-22(19)35-13-7-6-12-25(2,3)24(33)34/h4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3,(H,33,34)
InChIKeyOXPDMMVWSXUDCF-UHFFFAOYSA-N
MW492.51 g/mol
LogP6.72
Rot. Bonds10

About 6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid

6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid (PubChem CID 126752336) has the molecular formula C26H28F4N2O3 and a molecular weight of 492.51 g/mol. Its IUPAC name is 6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
PubChem CID126752336
Molecular FormulaC26H28F4N2O3
Molecular Weight492.51 g/mol
Exact Mass492.20
IUPAC Name6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
SMILESCc1cnc(-c2ccc(C(F)(F)F)c(F)c2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O
InChIInChI=1S/C26H28F4N2O3/c1-17-15-31-23(18-10-11-20(21(27)14-18)26(28,29)30)32(17)16-19-8-4-5-9-22(19)35-13-7-6-12-25(2,3)24(33)34/h4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3,(H,33,34)
InChIKeyOXPDMMVWSXUDCF-UHFFFAOYSA-N
XLogP6.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 56.72
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-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid (CID 126752336) is 6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid is Cc1cnc(-c2ccc(C(F)(F)F)c(F)c2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O.
What is the InChIKey of 6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
The InChIKey is OXPDMMVWSXUDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N2O3/c1-17-15-31-23(18-10-11-20(21(27)14-18)26(28,29)30)32(17)16-19-8-4-5-9-22(19)35-13-7-6-12-25(2,3)24(33)34/h4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3,(H,33,34).
What are the key properties of 6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid has a molecular weight of 492.51 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 126752336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).