5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one

C25H20N2O2 — CID 77473324

About 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one

5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one (PubChem CID 77473324) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one
• PubChem CID: 77473324
• Molecular Formula: C25H20N2O2
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.15
• IUPAC Name: 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one
• SMILES: Cc1ccc(-c2cn(-c3cccc(C(=O)C=Cc4ccccc4)c3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C25H20N2O2/c1-18-10-13-20(14-11-18)23-17-27(25(29)26-23)22-9-5-8-21(16-22)24(28)15-12-19-6-3-2-4-7-19/h2-17H,1H3,(H,26,29)
• InChIKey: JBWUGOLWZLAIBI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 54.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one?

The IUPAC name of 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one (CID 77473324) is 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one.

What is the SMILES notation for 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one?

The canonical SMILES for 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one is Cc1ccc(-c2cn(-c3cccc(C(=O)C=Cc4ccccc4)c3)c(=O)[nH]2)cc1.

What is the InChIKey of 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one?

The InChIKey is JBWUGOLWZLAIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-18-10-13-20(14-11-18)23-17-27(25(29)26-23)22-9-5-8-21(16-22)24(28)15-12-19-6-3-2-4-7-19/h2-17H,1H3,(H,26,29).

What are the key properties of 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one?

5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one has a molecular weight of 380.45 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methylphenyl)-3-[3-(3-phenylprop-2-enoyl)phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 77473324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).