5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

C24H21BrCl2N2O4 — CID 4042913

About 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 4042913) has the molecular formula C24H21BrCl2N2O4 and a molecular weight of 552.25 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 4042913
• Molecular Formula: C24H21BrCl2N2O4
• Molecular Weight: 552.25 g/mol
• Exact Mass: 550.01
• IUPAC Name: 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
• InChI: InChI=1S/C24H21BrCl2N2O4/c25-18-11-14(7-9-21(18)33-13-15-6-8-19(26)20(27)12-15)10-17-22(30)28-24(32)29(23(17)31)16-4-2-1-3-5-16/h6-12,16H,1-5,13H2,(H,28,30,32)
• InChIKey: FDKVFDDKKVQHBQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.25
LogP ≤ 5	6.13
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 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 4042913) is 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.

What is the InChIKey of 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

The InChIKey is FDKVFDDKKVQHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2N2O4/c25-18-11-14(7-9-21(18)33-13-15-6-8-19(26)20(27)12-15)10-17-22(30)28-24(32)29(23(17)31)16-4-2-1-3-5-16/h6-12,16H,1-5,13H2,(H,28,30,32).

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

5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 552.25 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4042913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).