(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'}

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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).