6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid

C25H28ClFN2O3 — CID 126752382

IUPAC6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
SMILESCc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O
InChIInChI=1S/C25H28ClFN2O3/c1-17-15-28-23(18-10-11-20(26)21(27)14-18)29(17)16-19-8-4-5-9-22(19)32-13-7-6-12-25(2,3)24(30)31/h4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3,(H,30,31)
InChIKeyGCESMSWRWMRRHD-UHFFFAOYSA-N
MW458.96 g/mol
LogP6.36
Rot. Bonds10

About 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid

6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid (PubChem CID 126752382) has the molecular formula C25H28ClFN2O3 and a molecular weight of 458.96 g/mol. Its IUPAC name is 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
PubChem CID126752382
Molecular FormulaC25H28ClFN2O3
Molecular Weight458.96 g/mol
Exact Mass458.18
IUPAC Name6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid
SMILESCc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O
InChIInChI=1S/C25H28ClFN2O3/c1-17-15-28-23(18-10-11-20(26)21(27)14-18)29(17)16-19-8-4-5-9-22(19)32-13-7-6-12-25(2,3)24(30)31/h4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3,(H,30,31)
InChIKeyGCESMSWRWMRRHD-UHFFFAOYSA-N
XLogP6.36
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.96
LogP ≤ 56.36
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-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid (CID 126752382) is 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid is Cc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCCCC(C)(C)C(=O)O.
What is the InChIKey of 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
The InChIKey is GCESMSWRWMRRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O3/c1-17-15-28-23(18-10-11-20(26)21(27)14-18)29(17)16-19-8-4-5-9-22(19)32-13-7-6-12-25(2,3)24(30)31/h4-5,8-11,14-15H,6-7,12-13,16H2,1-3H3,(H,30,31).
What are the key properties of 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid?
6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid has a molecular weight of 458.96 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 126752382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).