(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid

C25H25F3N2O4 — CID 126752344

IUPAC(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid
SMILESC/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(OC(F)(F)F)cc1)CCC(=O)O
InChIInChI=1S/C25H25F3N2O4/c1-17(7-12-23(31)32)13-14-33-22-6-4-3-5-20(22)16-30-18(2)15-29-24(30)19-8-10-21(11-9-19)34-25(26,27)28/h3-6,8-11,13,15H,7,12,14,16H2,1-2H3,(H,31,32)/b17-13+
InChIKeyLKBNNCNNGBRSKP-GHRIWEEISA-N
MW474.48 g/mol
LogP6.00
Rot. Bonds10

About (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid

(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid (PubChem CID 126752344) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid
PubChem CID126752344
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid
SMILESC/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(OC(F)(F)F)cc1)CCC(=O)O
InChIInChI=1S/C25H25F3N2O4/c1-17(7-12-23(31)32)13-14-33-22-6-4-3-5-20(22)16-30-18(2)15-29-24(30)19-8-10-21(11-9-19)34-25(26,27)28/h3-6,8-11,13,15H,7,12,14,16H2,1-2H3,(H,31,32)/b17-13+
InChIKeyLKBNNCNNGBRSKP-GHRIWEEISA-N
XLogP6.00
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid with MolForge

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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
1-(4-Methoxybenzyl)-5-phenyl-1H-imidazole
CID 45103811
(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
(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-(4-methoxyphenyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-1H-imidazole
CID 6539911
2-[[4-[[2-Butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
CID 19815286
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]butanoic acid
CID 25008421
(3S)-3-amino-3-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 58725140
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid?
The IUPAC name of (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid (CID 126752344) is (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid.
What is the SMILES notation for (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid?
The canonical SMILES for (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid is C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(OC(F)(F)F)cc1)CCC(=O)O.
What is the InChIKey of (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid?
The InChIKey is LKBNNCNNGBRSKP-GHRIWEEISA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-17(7-12-23(31)32)13-14-33-22-6-4-3-5-20(22)16-30-18(2)15-29-24(30)19-8-10-21(11-9-19)34-25(26,27)28/h3-6,8-11,13,15H,7,12,14,16H2,1-2H3,(H,31,32)/b17-13+.
What are the key properties of (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid?
(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid has a molecular weight of 474.48 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid is sourced from PubChem (CID 126752344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).