4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid

C25H28BrF3N2O3 — CID 53300833

IUPAC4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCCCc1c(-c2cccc(Br)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27BrN2O.C2HF3O2/c1-3-4-5-12-21-23(19-10-8-11-20(24)16-19)25-17-26(21)15-14-18-9-6-7-13-22(18)27-2;3-2(4,5)1(6)7/h6-11,13,16-17H,3-5,12,14-15H2,1-2H3;(H,6,7)
InChIKeySMHMTYWGFDIYLG-UHFFFAOYSA-N
MW541.41 g/mol
LogP6.93
Rot. Bonds9

About 4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid

4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300833) has the molecular formula C25H28BrF3N2O3 and a molecular weight of 541.41 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid
PubChem CID53300833
Molecular FormulaC25H28BrF3N2O3
Molecular Weight541.41 g/mol
Exact Mass540.12
IUPAC Name4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid
SMILESCCCCCc1c(-c2cccc(Br)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27BrN2O.C2HF3O2/c1-3-4-5-12-21-23(19-10-8-11-20(24)16-19)25-17-26(21)15-14-18-9-6-7-13-22(18)27-2;3-2(4,5)1(6)7/h6-11,13,16-17H,3-5,12,14-15H2,1-2H3;(H,6,7)
InChIKeySMHMTYWGFDIYLG-UHFFFAOYSA-N
XLogP6.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid (CID 53300833) is 4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid is CCCCCc1c(-c2cccc(Br)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is SMHMTYWGFDIYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O.C2HF3O2/c1-3-4-5-12-21-23(19-10-8-11-20(24)16-19)25-17-26(21)15-14-18-9-6-7-13-22(18)27-2;3-2(4,5)1(6)7/h6-11,13,16-17H,3-5,12,14-15H2,1-2H3;(H,6,7).
What are the key properties of 4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid?
4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 541.41 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-pentylimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).