(5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C21H18Cl2N2O4 — CID 126167577

About (5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126167577) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is (5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126167577
• Molecular Formula: C21H18Cl2N2O4
• Molecular Weight: 433.29 g/mol
• Exact Mass: 432.06
• IUPAC Name: (5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C21H18Cl2N2O4/c22-16-8-6-12(10-17(16)23)18-9-7-14(29-18)11-15-19(26)24-21(28)25(20(15)27)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,24,26,28)/b15-11+
• InChIKey: MRDUJLJKKIYDSJ-RVDMUPIBSA-N
• XLogP: 5.05
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.29
LogP ≤ 5	5.05
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'}

Frequently Asked Questions

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

The IUPAC name of (5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126167577) is (5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1.

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

The InChIKey is MRDUJLJKKIYDSJ-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c22-16-8-6-12(10-17(16)23)18-9-7-14(29-18)11-15-19(26)24-21(28)25(20(15)27)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,24,26,28)/b15-11+.

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

(5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 433.29 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126167577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).