(5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C24H14Cl4N2O4 — CID 126066804

About (5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126066804) has the molecular formula C24H14Cl4N2O4 and a molecular weight of 536.20 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126066804
• Molecular Formula: C24H14Cl4N2O4
• Molecular Weight: 536.20 g/mol
• Exact Mass: 533.97
• IUPAC Name: (5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1
• InChI: InChI=1S/C24H14Cl4N2O4/c25-15-5-3-4-13(8-15)12-34-21-18(27)10-14(11-19(21)28)9-16-22(31)29-24(33)30(23(16)32)20-7-2-1-6-17(20)26/h1-11H,12H2,(H,29,31,33)/b16-9+
• InChIKey: ZSQDEPQZZNOVFT-CXUHLZMHSA-N
• XLogP: 6.55
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.20
LogP ≤ 5	6.55
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-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126066804) is (5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1.

What is the InChIKey of (5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is ZSQDEPQZZNOVFT-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H14Cl4N2O4/c25-15-5-3-4-13(8-15)12-34-21-18(27)10-14(11-19(21)28)9-16-22(31)29-24(33)30(23(16)32)20-7-2-1-6-17(20)26/h1-11H,12H2,(H,29,31,33)/b16-9+.

What are the key properties of (5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 536.20 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126066804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).