1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile

C27H24N2O — CID 102050800

IUPAC1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile
SMILESCOc1ccc(Cc2cc(C#N)c(-c3ccc(C)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H24N2O/c1-20-8-12-23(13-9-20)27-24(18-28)17-25(16-21-10-14-26(30-2)15-11-21)29(27)19-22-6-4-3-5-7-22/h3-15,17H,16,19H2,1-2H3
InChIKeyNRINRAITPUZRTL-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.98
Rot. Bonds6

About 1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile

1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile (PubChem CID 102050800) has the molecular formula C27H24N2O and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile
PubChem CID102050800
Molecular FormulaC27H24N2O
Molecular Weight392.50 g/mol
Exact Mass392.19
IUPAC Name1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile
SMILESCOc1ccc(Cc2cc(C#N)c(-c3ccc(C)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C27H24N2O/c1-20-8-12-23(13-9-20)27-24(18-28)17-25(16-21-10-14-26(30-2)15-11-21)29(27)19-22-6-4-3-5-7-22/h3-15,17H,16,19H2,1-2H3
InChIKeyNRINRAITPUZRTL-UHFFFAOYSA-N
XLogP5.98
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile
CID 59536507
methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 101437272
2-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)indazole
CID 11645597
1-benzyl-2-(4-methoxyphenyl)-6-methylbenzimidazole
CID 45104451
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
5-methoxy-1-[(4-methylphenyl)methyl]-2-(4-phenylphenyl)benzimidazole
CID 134083884
methoxymethane;1-methoxy-4-[(4-methylphenyl)methyl]benzene;naphthalene
CID 90734985
1-benzyl-4-methoxybenzene;1,1'-biphenyl;ethane;propane;toluene
CID 153349998
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate
CID 172820284
2-(3,5-dimethoxyphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 20930584
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile (CID 102050800) is 1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile is COc1ccc(Cc2cc(C#N)c(-c3ccc(C)cc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile?
The InChIKey is NRINRAITPUZRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O/c1-20-8-12-23(13-9-20)27-24(18-28)17-25(16-21-10-14-26(30-2)15-11-21)29(27)19-22-6-4-3-5-7-22/h3-15,17H,16,19H2,1-2H3.
What are the key properties of 1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile?
1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile has a molecular weight of 392.50 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 102050800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).