1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole

C23H19Cl2N3 — CID 155554863

IUPAC1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole
SMILESC=CCn1cc(C(c2ccc(Cl)cc2)n2ccnc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2N3/c1-2-12-27-15-19(14-22(27)17-3-7-20(24)8-4-17)23(28-13-11-26-16-28)18-5-9-21(25)10-6-18/h2-11,13-16,23H,1,12H2
InChIKeyQPKHNVKVKJZQJG-UHFFFAOYSA-N
MW408.33 g/mol
LogP6.48
Rot. Bonds6

About 1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole

1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole (PubChem CID 155554863) has the molecular formula C23H19Cl2N3 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole
PubChem CID155554863
Molecular FormulaC23H19Cl2N3
Molecular Weight408.33 g/mol
Exact Mass407.10
IUPAC Name1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole
SMILESC=CCn1cc(C(c2ccc(Cl)cc2)n2ccnc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2N3/c1-2-12-27-15-19(14-22(27)17-3-7-20(24)8-4-17)23(28-13-11-26-16-28)18-5-9-21(25)10-6-18/h2-11,13-16,23H,1,12H2
InChIKeyQPKHNVKVKJZQJG-UHFFFAOYSA-N
XLogP6.48
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole?
The IUPAC name of 1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole (CID 155554863) is 1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole?
The canonical SMILES for 1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole is C=CCn1cc(C(c2ccc(Cl)cc2)n2ccnc2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole?
The InChIKey is QPKHNVKVKJZQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3/c1-2-12-27-15-19(14-22(27)17-3-7-20(24)8-4-17)23(28-13-11-26-16-28)18-5-9-21(25)10-6-18/h2-11,13-16,23H,1,12H2.
What are the key properties of 1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole?
1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole has a molecular weight of 408.33 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-[5-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]methyl]imidazole is sourced from PubChem (CID 155554863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).