(5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C20H12Cl2N2O4 — CID 2286920

About (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2286920) has the molecular formula C20H12Cl2N2O4 and a molecular weight of 415.23 g/mol. Its IUPAC name is (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 2286920
• Molecular Formula: C20H12Cl2N2O4
• Molecular Weight: 415.23 g/mol
• Exact Mass: 414.02
• IUPAC Name: (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C#CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1
• InChI: InChI=1S/C20H12Cl2N2O4/c1-2-8-28-14-5-3-4-12(9-14)10-15-18(25)23-20(27)24(19(15)26)13-6-7-16(21)17(22)11-13/h1,3-7,9-11H,8H2,(H,23,25,27)/b15-10+
• InChIKey: NBXJEMKRAMUHKE-XNTDXEJSSA-N
• XLogP: 3.67
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.23
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2286920) is (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C#CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1.

What is the InChIKey of (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is NBXJEMKRAMUHKE-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H12Cl2N2O4/c1-2-8-28-14-5-3-4-12(9-14)10-15-18(25)23-20(27)24(19(15)26)13-6-7-16(21)17(22)11-13/h1,3-7,9-11H,8H2,(H,23,25,27)/b15-10+.

What are the key properties of (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 415.23 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2286920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).