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

C31H30N2O6 — CID 126074940

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

(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126074940) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126074940
• Molecular Formula: C31H30N2O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.21
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C31H30N2O6/c1-5-7-23-16-22(18-27(38-6-2)28(23)39-19-21-10-8-20(3)9-11-21)17-26-29(34)32-31(36)33(30(26)35)24-12-14-25(37-4)15-13-24/h5,8-18H,1,6-7,19H2,2-4H3,(H,32,34,36)/b26-17+
• InChIKey: UHGXASLPHCDKPH-YZSQISJMSA-N
• XLogP: 5.38
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.38
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)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126074940) is (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCc1ccc(C)cc1.

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

The InChIKey is UHGXASLPHCDKPH-YZSQISJMSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-5-7-23-16-22(18-27(38-6-2)28(23)39-19-21-10-8-20(3)9-11-21)17-26-29(34)32-31(36)33(30(26)35)24-12-14-25(37-4)15-13-24/h5,8-18H,1,6-7,19H2,2-4H3,(H,32,34,36)/b26-17+.

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

(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 526.59 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126074940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).