(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile

C26H24N4O2 — CID 132504164

About (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile

(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 132504164) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
• PubChem CID: 132504164
• Molecular Formula: C26H24N4O2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.19
• IUPAC Name: (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
• SMILES: COc1ccc(/C=C(\C#N)C2=NC(c3ccc(N(C)C)cc3)N(c3ccccc3)O2)cc1
• InChI: InChI=1S/C26H24N4O2/c1-29(2)22-13-11-20(12-14-22)25-28-26(32-30(25)23-7-5-4-6-8-23)21(18-27)17-19-9-15-24(31-3)16-10-19/h4-17,25H,1-3H3/b21-17+
• InChIKey: PJAUNAPQRYNDEU-HEHNFIMWSA-N
• XLogP: 5.22
• TPSA: 61.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?

The IUPAC name of (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile (CID 132504164) is (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?

The canonical SMILES for (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)C2=NC(c3ccc(N(C)C)cc3)N(c3ccccc3)O2)cc1.

What is the InChIKey of (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?

The InChIKey is PJAUNAPQRYNDEU-HEHNFIMWSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-29(2)22-13-11-20(12-14-22)25-28-26(32-30(25)23-7-5-4-6-8-23)21(18-27)17-19-9-15-24(31-3)16-10-19/h4-17,25H,1-3H3/b21-17+.

What are the key properties of (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile?

(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 424.50 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 132504164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).