(3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid

C25H30N2O3 — CID 126752349

IUPAC(3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1ccc(-c2ncc(C)n2Cc2ccccc2OCCC[C@@H](C)CC(=O)O)cc1
InChIInChI=1S/C25H30N2O3/c1-18-10-12-21(13-11-18)25-26-16-20(3)27(25)17-22-8-4-5-9-23(22)30-14-6-7-19(2)15-24(28)29/h4-5,8-13,16,19H,6-7,14-15,17H2,1-3H3,(H,28,29)/t19-/m1/s1
InChIKeyIGEYBBZLLOTKIF-LJQANCHMSA-N
MW406.53 g/mol
LogP5.49
Rot. Bonds10

About (3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid

(3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid (PubChem CID 126752349) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name(3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
PubChem CID126752349
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCc1ccc(-c2ncc(C)n2Cc2ccccc2OCCC[C@@H](C)CC(=O)O)cc1
InChIInChI=1S/C25H30N2O3/c1-18-10-12-21(13-11-18)25-26-16-20(3)27(25)17-22-8-4-5-9-23(22)30-14-6-7-19(2)15-24(28)29/h4-5,8-13,16,19H,6-7,14-15,17H2,1-3H3,(H,28,29)/t19-/m1/s1
InChIKeyIGEYBBZLLOTKIF-LJQANCHMSA-N
XLogP5.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.49
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

6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid
CID 117629741
(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269564
(3R)-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 126752343
(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid
CID 126752344
(R)-3-methyl-6-(2-((5-methyl-2-(4-(trifluoromethoxy)phenyl)-1H-imidazol-1-yl)methyl)phenoxy)hexanoic acid
CID 126752361
(3R)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-(trifluoromethyl)imidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 132009300
Bocidelpar
CID 126752383
4-[3-(4-Cyano-benzyl)-2-methyl-3H-imidazol-4-ylmethyl]-piperazine-1-carboxylic acid 2-ethoxy-benzyl ester
CID 9912725
2-[[4-[[2-Butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
CID 19815286
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 44209616
(2S)-2-[(22S)-17-fluoro-5-(2-hydroxypropan-2-yl)-4,22,28-trimethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118316386
6-[2-[[5-Methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 121269556

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of (3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid (CID 126752349) is (3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for (3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for (3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid is Cc1ccc(-c2ncc(C)n2Cc2ccccc2OCCC[C@@H](C)CC(=O)O)cc1.
What is the InChIKey of (3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is IGEYBBZLLOTKIF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18-10-12-21(13-11-18)25-26-16-20(3)27(25)17-22-8-4-5-9-23(22)30-14-6-7-19(2)15-24(28)29/h4-5,8-13,16,19H,6-7,14-15,17H2,1-3H3,(H,28,29)/t19-/m1/s1.
What are the key properties of (3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid?
(3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 406.53 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 126752349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).