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

C29H24ClFN2O5 — CID 124532448

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

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 124532448) has the molecular formula C29H24ClFN2O5 and a molecular weight of 534.97 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 124532448
• Molecular Formula: C29H24ClFN2O5
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.14
• IUPAC Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C29H24ClFN2O5/c1-3-5-20-14-19(16-25(37-4-2)26(20)38-17-18-6-8-21(30)9-7-18)15-24-27(34)32-29(36)33(28(24)35)23-12-10-22(31)11-13-23/h3,6-16H,1,4-5,17H2,2H3,(H,32,34,36)/b24-15+
• InChIKey: NHZZVFSPHFRRGW-BUVRLJJBSA-N
• XLogP: 5.85
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	5.85
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': '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-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 124532448) is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione.

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

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

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

The InChIKey is NHZZVFSPHFRRGW-BUVRLJJBSA-N. The full InChI is InChI=1S/C29H24ClFN2O5/c1-3-5-20-14-19(16-25(37-4-2)26(20)38-17-18-6-8-21(30)9-7-18)15-24-27(34)32-29(36)33(28(24)35)23-12-10-22(31)11-13-23/h3,6-16H,1,4-5,17H2,2H3,(H,32,34,36)/b24-15+.

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

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 534.97 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124532448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).