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

C29H27BrN2O6 — CID 126134920

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

(5E)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126134920) has the molecular formula C29H27BrN2O6 and a molecular weight of 579.45 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126134920
• Molecular Formula: C29H27BrN2O6
• Molecular Weight: 579.45 g/mol
• Exact Mass: 578.11
• IUPAC Name: (5E)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccccc3OCc3ccc(Br)cc3)C2=O)cc1OC
• InChI: InChI=1S/C29H27BrN2O6/c1-3-14-37-25-13-10-20(15-26(25)36-2)17-32-28(34)23(27(33)31-29(32)35)16-21-6-4-5-7-24(21)38-18-19-8-11-22(30)12-9-19/h4-13,15-16H,3,14,17-18H2,1-2H3,(H,31,33,35)/b23-16+
• InChIKey: FVLXIFAPIXINFX-XQNSMLJCSA-N
• XLogP: 5.49
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.45
LogP ≤ 5	5.49
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-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126134920) is (5E)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccccc3OCc3ccc(Br)cc3)C2=O)cc1OC.

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

The InChIKey is FVLXIFAPIXINFX-XQNSMLJCSA-N. The full InChI is InChI=1S/C29H27BrN2O6/c1-3-14-37-25-13-10-20(15-26(25)36-2)17-32-28(34)23(27(33)31-29(32)35)16-21-6-4-5-7-24(21)38-18-19-8-11-22(30)12-9-19/h4-13,15-16H,3,14,17-18H2,1-2H3,(H,31,33,35)/b23-16+.

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

(5E)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 579.45 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126134920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).