5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

C30H29BrN2O5 — CID 3707640

About 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione

5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 3707640) has the molecular formula C30H29BrN2O5 and a molecular weight of 577.48 g/mol. Its IUPAC name is 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 3707640
• Molecular Formula: C30H29BrN2O5
• Molecular Weight: 577.48 g/mol
• Exact Mass: 576.13
• IUPAC Name: 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C30H29BrN2O5/c1-2-37-26-17-20(15-24-28(34)32-30(36)33(29(24)35)23-10-4-3-5-11-23)16-25(31)27(26)38-18-19-12-13-21-8-6-7-9-22(21)14-19/h6-9,12-17,23H,2-5,10-11,18H2,1H3,(H,32,34,36)
• InChIKey: MVFUQOLESXGCAJ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	6.37
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 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 3707640) is 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is CCOc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccc2ccccc2c1.

What is the InChIKey of 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

The InChIKey is MVFUQOLESXGCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN2O5/c1-2-37-26-17-20(15-24-28(34)32-30(36)33(29(24)35)23-10-4-3-5-11-23)16-25(31)27(26)38-18-19-12-13-21-8-6-7-9-22(21)14-19/h6-9,12-17,23H,2-5,10-11,18H2,1H3,(H,32,34,36).

What are the key properties of 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 577.48 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3707640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).