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

C28H22ClFN2O5 — CID 126075861

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

(5E)-1-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126075861) has the molecular formula C28H22ClFN2O5 and a molecular weight of 520.94 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126075861
• Molecular Formula: C28H22ClFN2O5
• Molecular Weight: 520.94 g/mol
• Exact Mass: 520.12
• IUPAC Name: (5E)-1-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OCc1cccc(F)c1
• InChI: InChI=1S/C28H22ClFN2O5/c1-3-7-19-12-18(15-24(36-2)25(19)37-16-17-8-6-9-20(30)13-17)14-21-26(33)31-28(35)32(27(21)34)23-11-5-4-10-22(23)29/h3-6,8-15H,1,7,16H2,2H3,(H,31,33,35)/b21-14+
• InChIKey: DCYRTNNZZSRIQE-KGENOOAVSA-N
• XLogP: 5.46
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.94
LogP ≤ 5	5.46
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-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126075861) is (5E)-1-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(OC)c1OCc1cccc(F)c1.

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

The InChIKey is DCYRTNNZZSRIQE-KGENOOAVSA-N. The full InChI is InChI=1S/C28H22ClFN2O5/c1-3-7-19-12-18(15-24(36-2)25(19)37-16-17-8-6-9-20(30)13-17)14-21-26(33)31-28(35)32(27(21)34)23-11-5-4-10-22(23)29/h3-6,8-15H,1,7,16H2,2H3,(H,31,33,35)/b21-14+.

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

(5E)-1-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 520.94 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-chlorophenyl)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126075861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).