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

C24H26ClFN2O3 — CID 126752345

IUPAC6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCCC(C)CC(=O)O
InChIInChI=1S/C24H26ClFN2O3/c1-16(12-23(29)30)6-5-11-31-22-8-4-3-7-19(22)15-28-17(2)14-27-24(28)18-9-10-20(25)21(26)13-18/h3-4,7-10,13-14,16H,5-6,11-12,15H2,1-2H3,(H,29,30)
InChIKeyZYSIAQDFLFFVJJ-UHFFFAOYSA-N
MW444.93 g/mol
LogP5.97
Rot. Bonds10

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

6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (PubChem CID 126752345) has the molecular formula C24H26ClFN2O3 and a molecular weight of 444.93 g/mol. Its IUPAC name is 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
PubChem CID126752345
Molecular FormulaC24H26ClFN2O3
Molecular Weight444.93 g/mol
Exact Mass444.16
IUPAC Name6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCCC(C)CC(=O)O
InChIInChI=1S/C24H26ClFN2O3/c1-16(12-23(29)30)6-5-11-31-22-8-4-3-7-19(22)15-28-17(2)14-27-24(28)18-9-10-20(25)21(26)13-18/h3-4,7-10,13-14,16H,5-6,11-12,15H2,1-2H3,(H,29,30)
InChIKeyZYSIAQDFLFFVJJ-UHFFFAOYSA-N
XLogP5.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 55.97
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]-3-methylhexanoic acid?
The IUPAC name of 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (CID 126752345) is 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.
What is the SMILES notation for 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The canonical SMILES for 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is Cc1cnc(-c2ccc(Cl)c(F)c2)n1Cc1ccccc1OCCCC(C)CC(=O)O.
What is the InChIKey of 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The InChIKey is ZYSIAQDFLFFVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O3/c1-16(12-23(29)30)6-5-11-31-22-8-4-3-7-19(22)15-28-17(2)14-27-24(28)18-9-10-20(25)21(26)13-18/h3-4,7-10,13-14,16H,5-6,11-12,15H2,1-2H3,(H,29,30).
What are the key properties of 6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid has a molecular weight of 444.93 g/mol, XLogP of 5.97, 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]-3-methylhexanoic acid is sourced from PubChem (CID 126752345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).