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

C24H27F3N2O3 — CID 53300722

IUPAC5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N2O.C2HF3O2/c1-3-4-13-20-22(19-11-6-5-7-12-19)23-17-24(20)16-15-18-10-8-9-14-21(18)25-2;3-2(4,5)1(6)7/h5-12,14,17H,3-4,13,15-16H2,1-2H3;(H,6,7)
InChIKeyBNTNLQIIOGAZFD-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.78
Rot. Bonds8

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

5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300722) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid
PubChem CID53300722
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccccc2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N2O.C2HF3O2/c1-3-4-13-20-22(19-11-6-5-7-12-19)23-17-24(20)16-15-18-10-8-9-14-21(18)25-2;3-2(4,5)1(6)7/h5-12,14,17H,3-4,13,15-16H2,1-2H3;(H,6,7)
InChIKeyBNTNLQIIOGAZFD-UHFFFAOYSA-N
XLogP5.78
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid (CID 53300722) is 5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid is CCCCc1c(-c2ccccc2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is BNTNLQIIOGAZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O.C2HF3O2/c1-3-4-13-20-22(19-11-6-5-7-12-19)23-17-24(20)16-15-18-10-8-9-14-21(18)25-2;3-2(4,5)1(6)7/h5-12,14,17H,3-4,13,15-16H2,1-2H3;(H,6,7).
What are the key properties of 5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid?
5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 448.49 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[2-(2-methoxyphenyl)ethyl]-4-phenylimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).