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

C28H22FN3O7 — CID 126074714

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

(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126074714) has the molecular formula C28H22FN3O7 and a molecular weight of 531.50 g/mol. Its IUPAC name is (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126074714
• Molecular Formula: C28H22FN3O7
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.14
• IUPAC Name: (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCc1cccc(F)c1
• InChI: InChI=1S/C28H22FN3O7/c1-3-6-19-11-18(14-24(38-2)25(19)39-16-17-7-4-8-20(29)12-17)13-23-26(33)30-28(35)31(27(23)34)21-9-5-10-22(15-21)32(36)37/h3-5,7-15H,1,6,16H2,2H3,(H,30,33,35)/b23-13+
• InChIKey: ALCBASGHRZRKBP-YDZHTSKRSA-N
• XLogP: 4.72
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 126074714) is (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OCc1cccc(F)c1.

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

The InChIKey is ALCBASGHRZRKBP-YDZHTSKRSA-N. The full InChI is InChI=1S/C28H22FN3O7/c1-3-6-19-11-18(14-24(38-2)25(19)39-16-17-7-4-8-20(29)12-17)13-23-26(33)30-28(35)31(27(23)34)21-9-5-10-22(15-21)32(36)37/h3-5,7-15H,1,6,16H2,2H3,(H,30,33,35)/b23-13+.

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

(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 531.50 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126074714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).