(5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C30H26Cl4N2O6 — CID 126196151

About (5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

(5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126196151) has the molecular formula C30H26Cl4N2O6 and a molecular weight of 652.36 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126196151
• Molecular Formula: C30H26Cl4N2O6
• Molecular Weight: 652.36 g/mol
• Exact Mass: 650.05
• IUPAC Name: (5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3OCc3ccc(Cl)cc3Cl)C2=O)cc1OCC
• InChI: InChI=1S/C30H26Cl4N2O6/c1-3-9-41-25-8-5-17(10-26(25)40-4-2)15-36-29(38)22(28(37)35-30(36)39)12-19-11-21(32)14-24(34)27(19)42-16-18-6-7-20(31)13-23(18)33/h5-8,10-14H,3-4,9,15-16H2,1-2H3,(H,35,37,39)/b22-12+
• InChIKey: NLXOGEBNERJDEN-WSDLNYQXSA-N
• XLogP: 7.73
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.36
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126196151) is (5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3OCc3ccc(Cl)cc3Cl)C2=O)cc1OCC.

What is the InChIKey of (5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The InChIKey is NLXOGEBNERJDEN-WSDLNYQXSA-N. The full InChI is InChI=1S/C30H26Cl4N2O6/c1-3-9-41-25-8-5-17(10-26(25)40-4-2)15-36-29(38)22(28(37)35-30(36)39)12-19-11-21(32)14-24(34)27(19)42-16-18-6-7-20(31)13-23(18)33/h5-8,10-14H,3-4,9,15-16H2,1-2H3,(H,35,37,39)/b22-12+.

What are the key properties of (5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 652.36 g/mol, XLogP of 7.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126196151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).