4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid

C24H21F3N2O4S — CID 90661530

IUPAC4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Cn2cnc(-c3ccccc3OC)c2-c2cccs2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N2O2S.C2HF3O2/c1-25-17-8-5-7-16(13-17)14-24-15-23-21(22(24)20-11-6-12-27-20)18-9-3-4-10-19(18)26-2;3-2(4,5)1(6)7/h3-13,15H,14H2,1-2H3;(H,6,7)
InChIKeyULWPAZUZPLIOMX-UHFFFAOYSA-N
MW490.50 g/mol
LogP5.98
Rot. Bonds6

About 4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid

4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid (PubChem CID 90661530) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid
PubChem CID90661530
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC Name4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(Cn2cnc(-c3ccccc3OC)c2-c2cccs2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N2O2S.C2HF3O2/c1-25-17-8-5-7-16(13-17)14-24-15-23-21(22(24)20-11-6-12-27-20)18-9-3-4-10-19(18)26-2;3-2(4,5)1(6)7/h3-13,15H,14H2,1-2H3;(H,6,7)
InChIKeyULWPAZUZPLIOMX-UHFFFAOYSA-N
XLogP5.98
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid (CID 90661530) is 4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid is COc1cccc(Cn2cnc(-c3ccccc3OC)c2-c2cccs2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is ULWPAZUZPLIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S.C2HF3O2/c1-25-17-8-5-7-16(13-17)14-24-15-23-21(22(24)20-11-6-12-27-20)18-9-3-4-10-19(18)26-2;3-2(4,5)1(6)7/h3-13,15H,14H2,1-2H3;(H,6,7).
What are the key properties of 4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid?
4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 490.50 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90661530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).