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

C22H19Cl2N3 — CID 6481247

IUPAC1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)c(C(c2ccccc2)n2ccnc2)c1
InChIInChI=1S/C22H19Cl2N3/c1-2-26-13-19(18-9-8-17(23)12-21(18)24)20(14-26)22(27-11-10-25-15-27)16-6-4-3-5-7-16/h3-15,22H,2H2,1H3
InChIKeyCYONRLZAGZQLEC-UHFFFAOYSA-N
MW396.32 g/mol
LogP6.32
Rot. Bonds5

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

1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole (PubChem CID 6481247) has the molecular formula C22H19Cl2N3 and a molecular weight of 396.32 g/mol. Its IUPAC name is 1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole.

Molecular Properties

Compound Name1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole
PubChem CID6481247
Molecular FormulaC22H19Cl2N3
Molecular Weight396.32 g/mol
Exact Mass395.10
IUPAC Name1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)c(C(c2ccccc2)n2ccnc2)c1
InChIInChI=1S/C22H19Cl2N3/c1-2-26-13-19(18-9-8-17(23)12-21(18)24)20(14-26)22(27-11-10-25-15-27)16-6-4-3-5-7-16/h3-15,22H,2H2,1H3
InChIKeyCYONRLZAGZQLEC-UHFFFAOYSA-N
XLogP6.32
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole?
The IUPAC name of 1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole (CID 6481247) is 1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole.
What is the SMILES notation for 1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole?
The canonical SMILES for 1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole is CCn1cc(-c2ccc(Cl)cc2Cl)c(C(c2ccccc2)n2ccnc2)c1.
What is the InChIKey of 1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole?
The InChIKey is CYONRLZAGZQLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3/c1-2-26-13-19(18-9-8-17(23)12-21(18)24)20(14-26)22(27-11-10-25-15-27)16-6-4-3-5-7-16/h3-15,22H,2H2,1H3.
What are the key properties of 1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole?
1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole has a molecular weight of 396.32 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,4-dichlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethyl]imidazole is sourced from PubChem (CID 6481247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).