(5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C30H30N2O4 — CID 6084126

About (5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6084126) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 6084126
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1
• InChI: InChI=1S/C30H30N2O4/c1-2-11-36-25-9-3-19(4-10-25)15-26-27(33)31-29(35)32(28(26)34)24-7-5-23(6-8-24)30-16-20-12-21(17-30)14-22(13-20)18-30/h2-10,15,20-22H,1,11-14,16-18H2,(H,31,33,35)/b26-15+
• InChIKey: KUODCGBGKOTHDX-CVKSISIWSA-N
• XLogP: 5.39
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6084126) is (5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1.

What is the InChIKey of (5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is KUODCGBGKOTHDX-CVKSISIWSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-2-11-36-25-9-3-19(4-10-25)15-26-27(33)31-29(35)32(28(26)34)24-7-5-23(6-8-24)30-16-20-12-21(17-30)14-22(13-20)18-30/h2-10,15,20-22H,1,11-14,16-18H2,(H,31,33,35)/b26-15+.

What are the key properties of (5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 482.58 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6084126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).