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

C24H14Cl2N4O9 — CID 126082941

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

(5E)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126082941) has the molecular formula C24H14Cl2N4O9 and a molecular weight of 573.30 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126082941
• Molecular Formula: C24H14Cl2N4O9
• Molecular Weight: 573.30 g/mol
• Exact Mass: 572.01
• IUPAC Name: (5E)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C24H14Cl2N4O9/c1-38-15-5-2-13(3-6-15)28-23(32)16(22(31)27-24(28)33)8-12-9-17(25)21(18(26)10-12)39-20-7-4-14(29(34)35)11-19(20)30(36)37/h2-11H,1H3,(H,27,31,33)/b16-8+
• InChIKey: BNXHBPXNHFKOHH-LZYBPNLTSA-N
• XLogP: 5.28
• TPSA: 171.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.30
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 126082941) is (5E)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(Cl)c3)C2=O)cc1.

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

The InChIKey is BNXHBPXNHFKOHH-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H14Cl2N4O9/c1-38-15-5-2-13(3-6-15)28-23(32)16(22(31)27-24(28)33)8-12-9-17(25)21(18(26)10-12)39-20-7-4-14(29(34)35)11-19(20)30(36)37/h2-11H,1H3,(H,27,31,33)/b16-8+.

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

(5E)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 573.30 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126082941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).