(5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C34H29BrCl2N2O4 — CID 124601009

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

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124601009) has the molecular formula C34H29BrCl2N2O4 and a molecular weight of 680.43 g/mol. Its IUPAC name is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124601009
• Molecular Formula: C34H29BrCl2N2O4
• Molecular Weight: 680.43 g/mol
• Exact Mass: 678.07
• IUPAC Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C34H29BrCl2N2O4/c35-25-4-8-30(43-18-19-1-7-28(36)29(37)12-19)23(13-25)14-27-31(40)38-33(42)39(32(27)41)26-5-2-24(3-6-26)34-15-20-9-21(16-34)11-22(10-20)17-34/h1-8,12-14,20-22H,9-11,15-18H2,(H,38,40,42)/b27-14+
• InChIKey: FLNNFVZHDOGCJW-MZJWZYIUSA-N
• XLogP: 8.47
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.43
LogP ≤ 5	8.47
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': '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-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124601009) is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is FLNNFVZHDOGCJW-MZJWZYIUSA-N. The full InChI is InChI=1S/C34H29BrCl2N2O4/c35-25-4-8-30(43-18-19-1-7-28(36)29(37)12-19)23(13-25)14-27-31(40)38-33(42)39(32(27)41)26-5-2-24(3-6-26)34-15-20-9-21(16-34)11-22(10-20)17-34/h1-8,12-14,20-22H,9-11,15-18H2,(H,38,40,42)/b27-14+.

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

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 680.43 g/mol, XLogP of 8.47, 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-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124601009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).