(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C24H13Cl3N4O8 — CID 126084484

About (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126084484) has the molecular formula C24H13Cl3N4O8 and a molecular weight of 591.75 g/mol. Its IUPAC name is (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126084484
• Molecular Formula: C24H13Cl3N4O8
• Molecular Weight: 591.75 g/mol
• Exact Mass: 589.98
• IUPAC Name: (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)C1=O
• InChI: InChI=1S/C24H13Cl3N4O8/c1-11-2-3-13(25)9-18(11)29-23(33)15(22(32)28-24(29)34)6-12-7-16(26)21(17(27)8-12)39-20-5-4-14(30(35)36)10-19(20)31(37)38/h2-10H,1H3,(H,28,32,34)/b15-6+
• InChIKey: GZDOWLILEXYFOZ-GIDUJCDVSA-N
• XLogP: 6.23
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126084484) is (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(Cl)cc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(Cl)c2)C1=O.

What is the InChIKey of (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is GZDOWLILEXYFOZ-GIDUJCDVSA-N. The full InChI is InChI=1S/C24H13Cl3N4O8/c1-11-2-3-13(25)9-18(11)29-23(33)15(22(32)28-24(29)34)6-12-7-16(26)21(17(27)8-12)39-20-5-4-14(30(35)36)10-19(20)31(37)38/h2-10H,1H3,(H,28,32,34)/b15-6+.

What are the key properties of (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 591.75 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(5-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126084484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).