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

C34H34N2O5 — CID 124531865

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

(5E)-1-[4-(1-adamantyl)phenyl]-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124531865) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is (5E)-1-[4-(1-adamantyl)phenyl]-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124531865
• Molecular Formula: C34H34N2O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.25
• IUPAC Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1OC
• InChI: InChI=1S/C34H34N2O5/c1-4-6-25-15-21(17-29(40-3)30(25)41-11-5-2)16-28-31(37)35-33(39)36(32(28)38)27-9-7-26(8-10-27)34-18-22-12-23(19-34)14-24(13-22)20-34/h2,4,7-10,15-17,22-24H,1,6,11-14,18-20H2,3H3,(H,35,37,39)/b28-16+
• InChIKey: CVQPJPGDTBRTLR-LQKURTRISA-N
• XLogP: 5.57
• 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	550.66
LogP ≤ 5	5.57
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 124531865) is (5E)-1-[4-(1-adamantyl)phenyl]-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-[4-(1-adamantyl)phenyl]-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1OC.

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

The InChIKey is CVQPJPGDTBRTLR-LQKURTRISA-N. The full InChI is InChI=1S/C34H34N2O5/c1-4-6-25-15-21(17-29(40-3)30(25)41-11-5-2)16-28-31(37)35-33(39)36(32(28)38)27-9-7-26(8-10-27)34-18-22-12-23(19-34)14-24(13-22)20-34/h2,4,7-10,15-17,22-24H,1,6,11-14,18-20H2,3H3,(H,35,37,39)/b28-16+.

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

(5E)-1-[4-(1-adamantyl)phenyl]-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 550.66 g/mol, XLogP of 5.57, 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-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124531865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).