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

C29H25BrCl2N2O6 — CID 126133500

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

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126133500) has the molecular formula C29H25BrCl2N2O6 and a molecular weight of 648.34 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126133500
• Molecular Formula: C29H25BrCl2N2O6
• Molecular Weight: 648.34 g/mol
• Exact Mass: 646.03
• IUPAC Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(Br)cc4)c(Cl)c3)C2=O)cc1OC
• InChI: InChI=1S/C29H25BrCl2N2O6/c1-3-10-39-24-9-6-18(14-25(24)38-2)15-34-28(36)21(27(35)33-29(34)37)11-19-12-22(31)26(23(32)13-19)40-16-17-4-7-20(30)8-5-17/h4-9,11-14H,3,10,15-16H2,1-2H3,(H,33,35,37)/b21-11+
• InChIKey: IRBKLDJUAAVFPA-SRZZPIQSSA-N
• XLogP: 6.79
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.34
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126133500) is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(Br)cc4)c(Cl)c3)C2=O)cc1OC.

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

The InChIKey is IRBKLDJUAAVFPA-SRZZPIQSSA-N. The full InChI is InChI=1S/C29H25BrCl2N2O6/c1-3-10-39-24-9-6-18(14-25(24)38-2)15-34-28(36)21(27(35)33-29(34)37)11-19-12-22(31)26(23(32)13-19)40-16-17-4-7-20(30)8-5-17/h4-9,11-14H,3,10,15-16H2,1-2H3,(H,33,35,37)/b21-11+.

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

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 648.34 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126133500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).