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

C24H27ClN2O3 — CID 126752326

IUPAC6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(Cl)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O
InChIInChI=1S/C24H27ClN2O3/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)
InChIKeyMUHAFFSXFYIHJM-UHFFFAOYSA-N
MW426.94 g/mol
LogP5.83
Rot. Bonds10

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

6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (PubChem CID 126752326) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.

Molecular Properties

Compound Name6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
PubChem CID126752326
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(Cl)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O
InChIInChI=1S/C24H27ClN2O3/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)
InChIKeyMUHAFFSXFYIHJM-UHFFFAOYSA-N
XLogP5.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.83
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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Related Compounds

CID 117629741
CID 117629741
CID 121269564
CID 121269564
CID 126752343
CID 126752343
CID 126752344
CID 126752344
CID 126752361
CID 126752361
CID 129026944
CID 129026944
CID 126752383
CID 126752383
CID 10046844
CID 10046844
CID 10250304
CID 10250304
CID 15144933
CID 15144933
CID 15144935
CID 15144935
CID 44209616
CID 44209616

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The IUPAC name of 6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (CID 126752326) is 6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.
What is the SMILES notation for 6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The canonical SMILES for 6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is Cc1cnc(-c2ccc(Cl)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O.
What is the InChIKey of 6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The InChIKey is MUHAFFSXFYIHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/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-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid has a molecular weight of 426.94 g/mol, XLogP of 5.83, 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-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is sourced from PubChem (CID 126752326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).