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

C30H26ClFN2O5 — CID 126075136

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126075136) has the molecular formula C30H26ClFN2O5 and a molecular weight of 549.00 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126075136
• Molecular Formula: C30H26ClFN2O5
• Molecular Weight: 549.00 g/mol
• Exact Mass: 548.15
• IUPAC Name: (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C30H26ClFN2O5/c1-4-7-21-14-20(16-26(38-5-2)27(21)39-17-19-10-12-22(32)13-11-19)15-23-28(35)33-30(37)34(29(23)36)25-9-6-8-24(31)18(25)3/h4,6,8-16H,1,5,7,17H2,2-3H3,(H,33,35,37)/b23-15+
• InChIKey: HWDDLOJDYPHVMH-HZHRSRAPSA-N
• XLogP: 6.16
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.00
LogP ≤ 5	6.16
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)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126075136) is (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OCc1ccc(F)cc1.

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

The InChIKey is HWDDLOJDYPHVMH-HZHRSRAPSA-N. The full InChI is InChI=1S/C30H26ClFN2O5/c1-4-7-21-14-20(16-26(38-5-2)27(21)39-17-19-10-12-22(32)13-11-19)15-23-28(35)33-30(37)34(29(23)36)25-9-6-8-24(31)18(25)3/h4,6,8-16H,1,5,7,17H2,2-3H3,(H,33,35,37)/b23-15+.

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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 549.00 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126075136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).