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

C24H27FN2O3 — CID 126752323

IUPAC6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(F)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O
InChIInChI=1S/C24H27FN2O3/c1-17(14-23(28)29)6-5-13-30-22-8-4-3-7-20(22)16-27-18(2)15-26-24(27)19-9-11-21(25)12-10-19/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,28,29)
InChIKeyOAEPLYNAKJZLSC-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.32
Rot. Bonds10

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

6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (PubChem CID 126752323) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
PubChem CID126752323
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(F)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O
InChIInChI=1S/C24H27FN2O3/c1-17(14-23(28)29)6-5-13-30-22-8-4-3-7-20(22)16-27-18(2)15-26-24(27)19-9-11-21(25)12-10-19/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,28,29)
InChIKeyOAEPLYNAKJZLSC-UHFFFAOYSA-N
XLogP5.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.32
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-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The IUPAC name of 6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (CID 126752323) is 6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.
What is the SMILES notation for 6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The canonical SMILES for 6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is Cc1cnc(-c2ccc(F)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O.
What is the InChIKey of 6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The InChIKey is OAEPLYNAKJZLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-17(14-23(28)29)6-5-13-30-22-8-4-3-7-20(22)16-27-18(2)15-26-24(27)19-9-11-21(25)12-10-19/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,28,29).
What are the key properties of 6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
6-[2-[[2-(4-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid has a molecular weight of 410.49 g/mol, XLogP of 5.32, 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-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is sourced from PubChem (CID 126752323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).