4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline

C24H18BrCl2N3 — CID 67118194

IUPAC4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H18BrCl2N3/c25-18-6-1-16(2-7-18)5-12-24-29-23(21-11-8-19(26)13-22(21)27)15-30(24)14-17-3-9-20(28)10-4-17/h1-13,15H,14,28H2/b12-5+
InChIKeyCRELLXJIRRUHSO-LFYBBSHMSA-N
MW499.24 g/mol
LogP7.42
Rot. Bonds5

About 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline

4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline (PubChem CID 67118194) has the molecular formula C24H18BrCl2N3 and a molecular weight of 499.24 g/mol. Its IUPAC name is 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline
PubChem CID67118194
Molecular FormulaC24H18BrCl2N3
Molecular Weight499.24 g/mol
Exact Mass497.01
IUPAC Name4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H18BrCl2N3/c25-18-6-1-16(2-7-18)5-12-24-29-23(21-11-8-19(26)13-22(21)27)15-30(24)14-17-3-9-20(28)10-4-17/h1-13,15H,14,28H2/b12-5+
InChIKeyCRELLXJIRRUHSO-LFYBBSHMSA-N
XLogP7.42
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.24
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline (CID 67118194) is 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline is Nc1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline?
The InChIKey is CRELLXJIRRUHSO-LFYBBSHMSA-N. The full InChI is InChI=1S/C24H18BrCl2N3/c25-18-6-1-16(2-7-18)5-12-24-29-23(21-11-8-19(26)13-22(21)27)15-30(24)14-17-3-9-20(28)10-4-17/h1-13,15H,14,28H2/b12-5+.
What are the key properties of 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline?
4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline has a molecular weight of 499.24 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-2-(4-bromophenyl)ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]aniline is sourced from PubChem (CID 67118194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).