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

C28H22ClN3O7 — CID 126077789

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

(5E)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126077789) has the molecular formula C28H22ClN3O7 and a molecular weight of 547.95 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126077789
• Molecular Formula: C28H22ClN3O7
• Molecular Weight: 547.95 g/mol
• Exact Mass: 547.11
• IUPAC Name: (5E)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)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)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H22ClN3O7/c1-3-6-19-13-18(15-24(38-2)25(19)39-16-17-9-11-20(12-10-17)32(36)37)14-21-26(33)30-28(35)31(27(21)34)23-8-5-4-7-22(23)29/h3-5,7-15H,1,6,16H2,2H3,(H,30,33,35)/b21-14+
• InChIKey: ODIRJKYJQBBQEB-KGENOOAVSA-N
• XLogP: 5.23
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.95
LogP ≤ 5	5.23
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)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126077789) is (5E)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)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)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is ODIRJKYJQBBQEB-KGENOOAVSA-N. The full InChI is InChI=1S/C28H22ClN3O7/c1-3-6-19-13-18(15-24(38-2)25(19)39-16-17-9-11-20(12-10-17)32(36)37)14-21-26(33)30-28(35)31(27(21)34)23-8-5-4-7-22(23)29/h3-5,7-15H,1,6,16H2,2H3,(H,30,33,35)/b21-14+.

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

(5E)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 547.95 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126077789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).