5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione

C21H20Cl2N2O4 — CID 4657844

About 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione

5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione (PubChem CID 4657844) has the molecular formula C21H20Cl2N2O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
• PubChem CID: 4657844
• Molecular Formula: C21H20Cl2N2O4
• Molecular Weight: 435.31 g/mol
• Exact Mass: 434.08
• IUPAC Name: 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione
• SMILES: CCOc1cc(C=C2NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C21H20Cl2N2O4/c1-4-28-18-10-13(8-16(23)19(18)29-12(2)3)9-17-20(26)25(21(27)24-17)15-7-5-6-14(22)11-15/h5-12H,4H2,1-3H3,(H,24,27)
• InChIKey: UPSAGJOQQQFLQU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.31
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione?

The IUPAC name of 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione (CID 4657844) is 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione is CCOc1cc(C=C2NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OC(C)C.

What is the InChIKey of 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione?

The InChIKey is UPSAGJOQQQFLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4/c1-4-28-18-10-13(8-16(23)19(18)29-12(2)3)9-17-20(26)25(21(27)24-17)15-7-5-6-14(22)11-15/h5-12H,4H2,1-3H3,(H,24,27).

What are the key properties of 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione?

5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione has a molecular weight of 435.31 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-(3-chlorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 4657844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).