4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile

C20H18N2O3 — CID 88947733

IUPAC4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile
SMILESCOOCc1ccc(-n2cc(C#N)c(-c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C20H18N2O3/c1-23-19-9-5-16(6-10-19)20-13-22(12-17(20)11-21)18-7-3-15(4-8-18)14-25-24-2/h3-10,12-13H,14H2,1-2H3
InChIKeyKRUYWKZDILZLTJ-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.10
Rot. Bonds6

About 4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile

4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile (PubChem CID 88947733) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile
PubChem CID88947733
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile
SMILESCOOCc1ccc(-n2cc(C#N)c(-c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C20H18N2O3/c1-23-19-9-5-16(6-10-19)20-13-22(12-17(20)11-21)18-7-3-15(4-8-18)14-25-24-2/h3-10,12-13H,14H2,1-2H3
InChIKeyKRUYWKZDILZLTJ-UHFFFAOYSA-N
XLogP4.10
TPSA56.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile (CID 88947733) is 4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile is COOCc1ccc(-n2cc(C#N)c(-c3ccc(OC)cc3)c2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile?
The InChIKey is KRUYWKZDILZLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-23-19-9-5-16(6-10-19)20-13-22(12-17(20)11-21)18-7-3-15(4-8-18)14-25-24-2/h3-10,12-13H,14H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile?
4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile has a molecular weight of 334.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-[4-(methylperoxymethyl)phenyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 88947733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).