(5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C32H32N2O6 — CID 124531991

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

(5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124531991) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is (5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124531991
• Molecular Formula: C32H32N2O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.23
• IUPAC Name: (5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C32H32N2O6/c1-5-8-24-17-23(13-15-28(24)40-20-22-11-9-21(4)10-12-22)18-26-30(35)33-32(37)34(31(26)36)27-19-25(38-6-2)14-16-29(27)39-7-3/h5,9-19H,1,6-8,20H2,2-4H3,(H,33,35,37)/b26-18+
• InChIKey: QZWQMMCTKJSXHZ-NLRVBDNBSA-N
• XLogP: 5.77
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.77
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': '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-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124531991) is (5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)ccc1OCc1ccc(C)cc1.

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

The InChIKey is QZWQMMCTKJSXHZ-NLRVBDNBSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-5-8-24-17-23(13-15-28(24)40-20-22-11-9-21(4)10-12-22)18-26-30(35)33-32(37)34(31(26)36)27-19-25(38-6-2)14-16-29(27)39-7-3/h5,9-19H,1,6-8,20H2,2-4H3,(H,33,35,37)/b26-18+.

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

(5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 540.62 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,5-diethoxyphenyl)-5-[[4-[(4-methylphenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124531991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).