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

C22H18Cl3N3 — CID 6481249

IUPAC1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole
SMILESCCn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1
InChIInChI=1S/C22H18Cl3N3/c1-2-27-12-19(15-3-5-16(23)6-4-15)20(13-27)22(28-10-9-26-14-28)18-8-7-17(24)11-21(18)25/h3-14,22H,2H2,1H3
InChIKeyOFUNZKRKGDGTFJ-UHFFFAOYSA-N
MW430.77 g/mol
LogP6.97
Rot. Bonds5

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

1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole (PubChem CID 6481249) has the molecular formula C22H18Cl3N3 and a molecular weight of 430.77 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole
PubChem CID6481249
Molecular FormulaC22H18Cl3N3
Molecular Weight430.77 g/mol
Exact Mass429.06
IUPAC Name1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole
SMILESCCn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1
InChIInChI=1S/C22H18Cl3N3/c1-2-27-12-19(15-3-5-16(23)6-4-15)20(13-27)22(28-10-9-26-14-28)18-8-7-17(24)11-21(18)25/h3-14,22H,2H2,1H3
InChIKeyOFUNZKRKGDGTFJ-UHFFFAOYSA-N
XLogP6.97
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.77
LogP ≤ 56.97
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-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole?
The IUPAC name of 1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole (CID 6481249) is 1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole?
The canonical SMILES for 1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole is CCn1cc(-c2ccc(Cl)cc2)c(C(c2ccc(Cl)cc2Cl)n2ccnc2)c1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole?
The InChIKey is OFUNZKRKGDGTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N3/c1-2-27-12-19(15-3-5-16(23)6-4-15)20(13-27)22(28-10-9-26-14-28)18-8-7-17(24)11-21(18)25/h3-14,22H,2H2,1H3.
What are the key properties of 1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole?
1-[[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole has a molecular weight of 430.77 g/mol, XLogP of 6.97, 5 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-ethylpyrrol-3-yl]-(2,4-dichlorophenyl)methyl]imidazole is sourced from PubChem (CID 6481249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).