1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C34H29BrN2O5 — CID 3900986

About 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3900986) has the molecular formula C34H29BrN2O5 and a molecular weight of 625.52 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3900986
• Molecular Formula: C34H29BrN2O5
• Molecular Weight: 625.52 g/mol
• Exact Mass: 624.13
• IUPAC Name: 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CC(C)(c1ccccc1)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1
• InChI: InChI=1S/C34H29BrN2O5/c1-34(2,24-6-4-3-5-7-24)25-10-18-29(19-11-25)42-21-20-41-28-16-8-23(9-17-28)22-30-31(38)36-33(40)37(32(30)39)27-14-12-26(35)13-15-27/h3-19,22H,20-21H2,1-2H3,(H,36,38,40)
• InChIKey: PEKLMEXTJNLCFB-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.52
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3900986) is 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CC(C)(c1ccccc1)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1.

What is the InChIKey of 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is PEKLMEXTJNLCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrN2O5/c1-34(2,24-6-4-3-5-7-24)25-10-18-29(19-11-25)42-21-20-41-28-16-8-23(9-17-28)22-30-31(38)36-33(40)37(32(30)39)27-14-12-26(35)13-15-27/h3-19,22H,20-21H2,1-2H3,(H,36,38,40).

What are the key properties of 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 625.52 g/mol, XLogP of 6.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-5-[[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3900986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).