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

C28H21Cl2N3O7 — CID 126076992

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

(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126076992) has the molecular formula C28H21Cl2N3O7 and a molecular weight of 582.40 g/mol. Its IUPAC name is (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126076992
• Molecular Formula: C28H21Cl2N3O7
• Molecular Weight: 582.40 g/mol
• Exact Mass: 581.08
• IUPAC Name: (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H21Cl2N3O7/c1-3-4-17-11-16(13-24(39-2)25(17)40-15-18-5-6-19(29)14-23(18)30)12-22-26(34)31-28(36)32(27(22)35)20-7-9-21(10-8-20)33(37)38/h3,5-14H,1,4,15H2,2H3,(H,31,34,36)/b22-12+
• InChIKey: CUHOCZONCIWWSH-WSDLNYQXSA-N
• XLogP: 5.88
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.40
LogP ≤ 5	5.88
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-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 126076992) is (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is CUHOCZONCIWWSH-WSDLNYQXSA-N. The full InChI is InChI=1S/C28H21Cl2N3O7/c1-3-4-17-11-16(13-24(39-2)25(17)40-15-18-5-6-19(29)14-23(18)30)12-22-26(34)31-28(36)32(27(22)35)20-7-9-21(10-8-20)33(37)38/h3,5-14H,1,4,15H2,2H3,(H,31,34,36)/b22-12+.

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

(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 582.40 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126076992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).