2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile

C27H20ClN3O5 — CID 6250923

About 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile

2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 6250923) has the molecular formula C27H20ClN3O5 and a molecular weight of 501.93 g/mol. Its IUPAC name is 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
• PubChem CID: 6250923
• Molecular Formula: C27H20ClN3O5
• Molecular Weight: 501.93 g/mol
• Exact Mass: 501.11
• IUPAC Name: 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C27H20ClN3O5/c1-2-35-24-14-17(7-12-23(24)36-16-19-6-4-3-5-18(19)15-29)13-22-25(32)30-27(34)31(26(22)33)21-10-8-20(28)9-11-21/h3-14H,2,16H2,1H3,(H,30,32,34)/b22-13+
• InChIKey: OPDVVOGVILDGDY-LPYMAVHISA-N
• XLogP: 4.86
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.93
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile (CID 6250923) is 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The InChIKey is OPDVVOGVILDGDY-LPYMAVHISA-N. The full InChI is InChI=1S/C27H20ClN3O5/c1-2-35-24-14-17(7-12-23(24)36-16-19-6-4-3-5-18(19)15-29)13-22-25(32)30-27(34)31(26(22)33)21-10-8-20(28)9-11-21/h3-14H,2,16H2,1H3,(H,30,32,34)/b22-13+.

What are the key properties of 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile?

2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 501.93 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 6250923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).