(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

C24H15BrCl2N2O5 — CID 126052000

About (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126052000) has the molecular formula C24H15BrCl2N2O5 and a molecular weight of 562.20 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126052000
• Molecular Formula: C24H15BrCl2N2O5
• Molecular Weight: 562.20 g/mol
• Exact Mass: 559.95
• IUPAC Name: (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H15BrCl2N2O5/c25-15-3-1-13(2-4-15)12-34-21-14(9-16(26)11-20(21)27)10-19-22(31)28-24(33)29(23(19)32)17-5-7-18(30)8-6-17/h1-11,30H,12H2,(H,28,31,33)/b19-10+
• InChIKey: ZJVRIKMIDZDJAX-VXLYETTFSA-N
• XLogP: 5.71
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.20
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126052000) is (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1.

What is the InChIKey of (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is ZJVRIKMIDZDJAX-VXLYETTFSA-N. The full InChI is InChI=1S/C24H15BrCl2N2O5/c25-15-3-1-13(2-4-15)12-34-21-14(9-16(26)11-20(21)27)10-19-22(31)28-24(33)29(23(19)32)17-5-7-18(30)8-6-17/h1-11,30H,12H2,(H,28,31,33)/b19-10+.

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

(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 562.20 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126052000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).