5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid

C25H29F3N2O4 — CID 53300703

IUPAC5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2OC)ncn1CCc1ccc(OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N2O2.C2HF3O2/c1-4-5-9-21-23(20-8-6-7-10-22(20)27-3)24-17-25(21)16-15-18-11-13-19(26-2)14-12-18;3-2(4,5)1(6)7/h6-8,10-14,17H,4-5,9,15-16H2,1-3H3;(H,6,7)
InChIKeyGNGYSAPZIKZASI-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.79
Rot. Bonds9

About 5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid

5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300703) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid
PubChem CID53300703
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2OC)ncn1CCc1ccc(OC)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N2O2.C2HF3O2/c1-4-5-9-21-23(20-8-6-7-10-22(20)27-3)24-17-25(21)16-15-18-11-13-19(26-2)14-12-18;3-2(4,5)1(6)7/h6-8,10-14,17H,4-5,9,15-16H2,1-3H3;(H,6,7)
InChIKeyGNGYSAPZIKZASI-UHFFFAOYSA-N
XLogP5.79
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid (CID 53300703) is 5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid is CCCCc1c(-c2ccccc2OC)ncn1CCc1ccc(OC)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is GNGYSAPZIKZASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2.C2HF3O2/c1-4-5-9-21-23(20-8-6-7-10-22(20)27-3)24-17-25(21)16-15-18-11-13-19(26-2)14-12-18;3-2(4,5)1(6)7/h6-8,10-14,17H,4-5,9,15-16H2,1-3H3;(H,6,7).
What are the key properties of 5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 478.51 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).