(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile

C22H17ClN2O2 — CID 1292192

About (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 1292192) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile
• PubChem CID: 1292192
• Molecular Formula: C22H17ClN2O2
• Molecular Weight: 376.84 g/mol
• Exact Mass: 376.10
• IUPAC Name: (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile
• SMILES: Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c(C)n1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H17ClN2O2/c1-14-9-17(10-18(12-24)16-3-5-19(23)6-4-16)15(2)25(14)20-7-8-21-22(11-20)27-13-26-21/h3-11H,13H2,1-2H3/b18-10-
• InChIKey: QYQIDRGQZZEQJA-ZDLGFXPLSA-N
• XLogP: 5.54
• TPSA: 47.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.84
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile (CID 1292192) is (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile is Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c(C)n1-c1ccc2c(c1)OCO2.

What is the InChIKey of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile?

The InChIKey is QYQIDRGQZZEQJA-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c1-14-9-17(10-18(12-24)16-3-5-19(23)6-4-16)15(2)25(14)20-7-8-21-22(11-20)27-13-26-21/h3-11H,13H2,1-2H3/b18-10-.

What are the key properties of (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile?

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 376.84 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 1292192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).