(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione

C37H27BrCl2N2O5 — CID 99664684

About (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (PubChem CID 99664684) has the molecular formula C37H27BrCl2N2O5 and a molecular weight of 730.44 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
• PubChem CID: 99664684
• Molecular Formula: C37H27BrCl2N2O5
• Molecular Weight: 730.44 g/mol
• Exact Mass: 728.05
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2\C(=O)N(c3ccc(C)cc3)C(=O)N(c3cccc4ccccc34)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C37H27BrCl2N2O5/c1-3-46-33-19-23(18-30(38)34(33)47-21-25-13-14-26(39)20-31(25)40)17-29-35(43)41(27-15-11-22(2)12-16-27)37(45)42(36(29)44)32-10-6-8-24-7-4-5-9-28(24)32/h4-20H,3,21H2,1-2H3/b29-17+
• InChIKey: OFFMLKQAUJNQGY-STBIYBPSSA-N
• XLogP: 9.78
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.44
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
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-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione (CID 99664684) is (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)N(c3ccc(C)cc3)C(=O)N(c3cccc4ccccc34)C2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

The InChIKey is OFFMLKQAUJNQGY-STBIYBPSSA-N. The full InChI is InChI=1S/C37H27BrCl2N2O5/c1-3-46-33-19-23(18-30(38)34(33)47-21-25-13-14-26(39)20-31(25)40)17-29-35(43)41(27-15-11-22(2)12-16-27)37(45)42(36(29)44)32-10-6-8-24-7-4-5-9-28(24)32/h4-20H,3,21H2,1-2H3/b29-17+.

What are the key properties of (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 730.44 g/mol, XLogP of 9.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-(4-methylphenyl)-3-naphthalen-1-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99664684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).