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

C24H27ClN2O3 — CID 126752324

IUPAC(3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(Cl)cc2)n1Cc1ccccc1OCCC[C@@H](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)/t17-/m1/s1
InChIKeyMUHAFFSXFYIHJM-QGZVFWFLSA-N
MW426.94 g/mol
LogP5.83
Rot. Bonds10

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

(3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (PubChem CID 126752324) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is (3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.

Molecular Properties

Compound Name(3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
PubChem CID126752324
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name(3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
SMILESCc1cnc(-c2ccc(Cl)cc2)n1Cc1ccccc1OCCC[C@@H](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)/t17-/m1/s1
InChIKeyMUHAFFSXFYIHJM-QGZVFWFLSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The IUPAC name of (3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid (CID 126752324) is (3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid.
What is the SMILES notation for (3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The canonical SMILES for (3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is Cc1cnc(-c2ccc(Cl)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O.
What is the InChIKey of (3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
The InChIKey is MUHAFFSXFYIHJM-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of (3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid?
(3R)-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 (3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid is sourced from PubChem (CID 126752324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).