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

C38H37BrN2O5 — CID 124601156

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

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124601156) has the molecular formula C38H37BrN2O5 and a molecular weight of 681.63 g/mol. Its IUPAC name is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124601156
• Molecular Formula: C38H37BrN2O5
• Molecular Weight: 681.63 g/mol
• Exact Mass: 680.19
• IUPAC Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(OC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C38H37BrN2O5/c1-3-4-28-16-24(18-33(45-2)34(28)46-22-23-5-9-30(39)10-6-23)17-32-35(42)40-37(44)41(36(32)43)31-11-7-29(8-12-31)38-19-25-13-26(20-38)15-27(14-25)21-38/h3,5-12,16-18,25-27H,1,4,13-15,19-22H2,2H3,(H,40,42,44)/b32-17+
• InChIKey: HSHFAFMBTFUEKX-VTNSRFBWSA-N
• XLogP: 7.90
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.63
LogP ≤ 5	7.90
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': '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-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124601156) is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(OC)c1OCc1ccc(Br)cc1.

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

The InChIKey is HSHFAFMBTFUEKX-VTNSRFBWSA-N. The full InChI is InChI=1S/C38H37BrN2O5/c1-3-4-28-16-24(18-33(45-2)34(28)46-22-23-5-9-30(39)10-6-23)17-32-35(42)40-37(44)41(36(32)43)31-11-7-29(8-12-31)38-19-25-13-26(20-38)15-27(14-25)21-38/h3,5-12,16-18,25-27H,1,4,13-15,19-22H2,2H3,(H,40,42,44)/b32-17+.

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

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 681.63 g/mol, XLogP of 7.90, 9 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-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124601156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).