1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole

C18H16ClN — CID 45113945

IUPAC1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole
SMILESCc1ccc(-c2ccc(Cl)n2Cc2ccccc2)cc1
InChIInChI=1S/C18H16ClN/c1-14-7-9-16(10-8-14)17-11-12-18(19)20(17)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyJSEISJOXEYVMNV-UHFFFAOYSA-N
MW281.79 g/mol
LogP5.17
Rot. Bonds3

About 1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole

1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole (PubChem CID 45113945) has the molecular formula C18H16ClN and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole.

Molecular Properties

Compound Name1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole
PubChem CID45113945
Molecular FormulaC18H16ClN
Molecular Weight281.79 g/mol
Exact Mass281.10
IUPAC Name1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole
SMILESCc1ccc(-c2ccc(Cl)n2Cc2ccccc2)cc1
InChIInChI=1S/C18H16ClN/c1-14-7-9-16(10-8-14)17-11-12-18(19)20(17)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyJSEISJOXEYVMNV-UHFFFAOYSA-N
XLogP5.17
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.79
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-2,5-dichloropyrrole
CID 12713084
1-benzyl-4,5-dichloro-2-(4-methylphenyl)imidazole
CID 45112125
1-[(4-methylphenyl)methyl]-6-phenyl-3-prop-1-ynylpyridin-2-one
CID 59099059
[3-benzyl-5-chloro-2-(4-methylphenyl)imidazol-4-yl]methanol
CID 15099345
1-benzyl-5-chloropyrrole-2-carbaldehyde
CID 14686207
1-benzyl-2-chloro-4-methylpyrrole
CID 139840309
1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3458607
1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione
CID 160895191
1-benzyl-2,5-dimethylpyrrole;ethane
CID 142383024
N-(4-methylphenyl)-3-[(4-methylphenyl)methyl]-4-phenyl-1,3-thiazol-2-imine
CID 18813249
1-benzyl-5-methyl-2-(4-methylphenyl)benzimidazole
CID 12620886
6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one
CID 10449864

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole?
The IUPAC name of 1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole (CID 45113945) is 1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole.
What is the SMILES notation for 1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole?
The canonical SMILES for 1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole is Cc1ccc(-c2ccc(Cl)n2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole?
The InChIKey is JSEISJOXEYVMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN/c1-14-7-9-16(10-8-14)17-11-12-18(19)20(17)13-15-5-3-2-4-6-15/h2-12H,13H2,1H3.
What are the key properties of 1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole?
1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole has a molecular weight of 281.79 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-chloro-5-(4-methylphenyl)pyrrole is sourced from PubChem (CID 45113945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).