(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one

C26H23ClN2O3 — CID 45105619

About (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one

(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one (PubChem CID 45105619) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one
• PubChem CID: 45105619
• Molecular Formula: C26H23ClN2O3
• Molecular Weight: 446.93 g/mol
• Exact Mass: 446.14
• IUPAC Name: (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one
• SMILES: COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(C)cc3C)C2=O)cc1OC
• InChI: InChI=1S/C26H23ClN2O3/c1-16-5-11-22(17(2)13-16)29-25(19-7-9-20(27)10-8-19)28-21(26(29)30)14-18-6-12-23(31-3)24(15-18)32-4/h5-15H,1-4H3/b21-14-
• InChIKey: JFYHJHKKXQHQOG-STZFKDTASA-N
• XLogP: 5.81
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.93
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one?

The IUPAC name of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one (CID 45105619) is (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one.

What is the SMILES notation for (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one?

The canonical SMILES for (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one is COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(C)cc3C)C2=O)cc1OC.

What is the InChIKey of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one?

The InChIKey is JFYHJHKKXQHQOG-STZFKDTASA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-16-5-11-22(17(2)13-16)29-25(19-7-9-20(27)10-8-19)28-21(26(29)30)14-18-6-12-23(31-3)24(15-18)32-4/h5-15H,1-4H3/b21-14-.

What are the key properties of (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one?

(5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one has a molecular weight of 446.93 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-chlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)imidazol-4-one is sourced from PubChem (CID 45105619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).