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

C25H16Br2Cl2N2O4 — CID 126055047

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126055047) has the molecular formula C25H16Br2Cl2N2O4 and a molecular weight of 639.13 g/mol. Its IUPAC name is (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126055047
• Molecular Formula: C25H16Br2Cl2N2O4
• Molecular Weight: 639.13 g/mol
• Exact Mass: 635.89
• IUPAC Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCc3ccccc3Cl)C2=O)cc1Cl
• InChI: InChI=1S/C25H16Br2Cl2N2O4/c1-13-6-7-17(11-21(13)29)31-24(33)18(23(32)30-25(31)34)9-15-8-16(26)10-19(27)22(15)35-12-14-4-2-3-5-20(14)28/h2-11H,12H2,1H3,(H,30,32,34)/b18-9+
• InChIKey: TWXPEEVTRNXITR-GIJQJNRQSA-N
• XLogP: 7.07
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.13
LogP ≤ 5	7.07
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-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126055047) is (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)cc(Br)c3OCc3ccccc3Cl)C2=O)cc1Cl.

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

The InChIKey is TWXPEEVTRNXITR-GIJQJNRQSA-N. The full InChI is InChI=1S/C25H16Br2Cl2N2O4/c1-13-6-7-17(11-21(13)29)31-24(33)18(23(32)30-25(31)34)9-15-8-16(26)10-19(27)22(15)35-12-14-4-2-3-5-20(14)28/h2-11H,12H2,1H3,(H,30,32,34)/b18-9+.

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 639.13 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126055047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).