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

C29H27BrN2O5 — CID 3689511

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

5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 3689511) has the molecular formula C29H27BrN2O5 and a molecular weight of 563.45 g/mol. Its IUPAC name is 5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 3689511
• Molecular Formula: C29H27BrN2O5
• Molecular Weight: 563.45 g/mol
• Exact Mass: 562.11
• IUPAC Name: 5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H27BrN2O5/c1-36-25-16-18(14-23-27(33)31-29(35)32(28(23)34)21-11-3-2-4-12-21)15-24(30)26(25)37-17-20-10-7-9-19-8-5-6-13-22(19)20/h5-10,13-16,21H,2-4,11-12,17H2,1H3,(H,31,33,35)
• InChIKey: FRRCUAAEMMVMMP-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	5.98
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-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 3689511) is 5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1cccc2ccccc12.

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

The InChIKey is FRRCUAAEMMVMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O5/c1-36-25-16-18(14-23-27(33)31-29(35)32(28(23)34)21-11-3-2-4-12-21)15-24(30)26(25)37-17-20-10-7-9-19-8-5-6-13-22(19)20/h5-10,13-16,21H,2-4,11-12,17H2,1H3,(H,31,33,35).

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

5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 563.45 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3689511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).