1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole

C21H16Cl3N3 — CID 6481248

IUPAC1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole
SMILESCn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1
InChIInChI=1S/C21H16Cl3N3/c1-26-11-18(14-2-4-15(22)5-3-14)19(12-26)21(27-9-8-25-13-27)17-7-6-16(23)10-20(17)24/h2-13,21H,1H3
InChIKeyBKAGEDZBILNZHR-UHFFFAOYSA-N
MW416.74 g/mol
LogP6.49
Rot. Bonds4

About 1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole

1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole (PubChem CID 6481248) has the molecular formula C21H16Cl3N3 and a molecular weight of 416.74 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole
PubChem CID6481248
Molecular FormulaC21H16Cl3N3
Molecular Weight416.74 g/mol
Exact Mass415.04
IUPAC Name1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole
SMILESCn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1
InChIInChI=1S/C21H16Cl3N3/c1-26-11-18(14-2-4-15(22)5-3-14)19(12-26)21(27-9-8-25-13-27)17-7-6-16(23)10-20(17)24/h2-13,21H,1H3
InChIKeyBKAGEDZBILNZHR-UHFFFAOYSA-N
XLogP6.49
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole?
The IUPAC name of 1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole (CID 6481248) is 1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole?
The canonical SMILES for 1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole is Cn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole?
The InChIKey is BKAGEDZBILNZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N3/c1-26-11-18(14-2-4-15(22)5-3-14)19(12-26)21(27-9-8-25-13-27)17-7-6-16(23)10-20(17)24/h2-13,21H,1H3.
What are the key properties of 1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole?
1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole has a molecular weight of 416.74 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)-1-methylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole is sourced from PubChem (CID 6481248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).