2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile

C21H18N2O2 — CID 140996318

IUPAC2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile
SMILESCOc1ccc(C(=O)c2ccc(Cc3ccccc3C#N)n2C)cc1
InChIInChI=1S/C21H18N2O2/c1-23-18(13-16-5-3-4-6-17(16)14-22)9-12-20(23)21(24)15-7-10-19(25-2)11-8-15/h3-12H,13H2,1-2H3
InChIKeyKDFKPKUIOFBPRM-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.73
Rot. Bonds5

About 2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile

2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile (PubChem CID 140996318) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile
PubChem CID140996318
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile
SMILESCOc1ccc(C(=O)c2ccc(Cc3ccccc3C#N)n2C)cc1
InChIInChI=1S/C21H18N2O2/c1-23-18(13-16-5-3-4-6-17(16)14-22)9-12-20(23)21(24)15-7-10-19(25-2)11-8-15/h3-12H,13H2,1-2H3
InChIKeyKDFKPKUIOFBPRM-UHFFFAOYSA-N
XLogP3.73
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile?
The IUPAC name of 2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile (CID 140996318) is 2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile is COc1ccc(C(=O)c2ccc(Cc3ccccc3C#N)n2C)cc1.
What is the InChIKey of 2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile?
The InChIKey is KDFKPKUIOFBPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-23-18(13-16-5-3-4-6-17(16)14-22)9-12-20(23)21(24)15-7-10-19(25-2)11-8-15/h3-12H,13H2,1-2H3.
What are the key properties of 2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile?
2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 140996318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).