(5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C33H37BrN2O5 — CID 124532070

About (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124532070) has the molecular formula C33H37BrN2O5 and a molecular weight of 621.57 g/mol. Its IUPAC name is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532070
• Molecular Formula: C33H37BrN2O5
• Molecular Weight: 621.57 g/mol
• Exact Mass: 620.19
• IUPAC Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Br)c1O[C@@H](C)CC
• InChI: InChI=1S/C33H37BrN2O5/c1-4-19(3)41-29-27(34)14-20(15-28(29)40-5-2)13-26-30(37)35-32(39)36(31(26)38)25-8-6-24(7-9-25)33-16-21-10-22(17-33)12-23(11-21)18-33/h6-9,13-15,19,21-23H,4-5,10-12,16-18H2,1-3H3,(H,35,37,39)/b26-13+/t19-,21?,22?,23?,33?/m0/s1
• InChIKey: QAIZEYZXLJBPHE-ULILXGBTSA-N
• XLogP: 7.16
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.57
LogP ≤ 5	7.16
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124532070) is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Br)c1O[C@@H](C)CC.

What is the InChIKey of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is QAIZEYZXLJBPHE-ULILXGBTSA-N. The full InChI is InChI=1S/C33H37BrN2O5/c1-4-19(3)41-29-27(34)14-20(15-28(29)40-5-2)13-26-30(37)35-32(39)36(31(26)38)25-8-6-24(7-9-25)33-16-21-10-22(17-33)12-23(11-21)18-33/h6-9,13-15,19,21-23H,4-5,10-12,16-18H2,1-3H3,(H,35,37,39)/b26-13+/t19-,21?,22?,23?,33?/m0/s1.

What are the key properties of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 621.57 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).