(5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C31H32N2O6 — CID 126194864

About (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126194864) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126194864
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C/c3cccc(OCc4ccc(C)cc4)c3)C2=O)cc1OCC
• InChI: InChI=1S/C31H32N2O6/c1-4-15-38-27-14-13-24(18-28(27)37-5-2)19-33-30(35)26(29(34)32-31(33)36)17-23-7-6-8-25(16-23)39-20-22-11-9-21(3)10-12-22/h6-14,16-18H,4-5,15,19-20H2,1-3H3,(H,32,34,36)/b26-17-
• InChIKey: IBVQROJXNZZHPQ-ONUIUJJFSA-N
• XLogP: 5.42
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126194864) is (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C/c3cccc(OCc4ccc(C)cc4)c3)C2=O)cc1OCC.

What is the InChIKey of (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is IBVQROJXNZZHPQ-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-4-15-38-27-14-13-24(18-28(27)37-5-2)19-33-30(35)26(29(34)32-31(33)36)17-23-7-6-8-25(16-23)39-20-22-11-9-21(3)10-12-22/h6-14,16-18H,4-5,15,19-20H2,1-3H3,(H,32,34,36)/b26-17-.

What are the key properties of (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 528.61 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126194864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).