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

C30H29N3O8 — CID 126195310

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

(5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126195310) has the molecular formula C30H29N3O8 and a molecular weight of 559.58 g/mol. Its IUPAC name is (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126195310
• Molecular Formula: C30H29N3O8
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.20
• IUPAC Name: (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1OCC
• InChI: InChI=1S/C30H29N3O8/c1-3-15-40-26-14-9-22(17-27(26)39-4-2)18-32-29(35)25(28(34)31-30(32)36)16-20-7-12-24(13-8-20)41-19-21-5-10-23(11-6-21)33(37)38/h5-14,16-17H,3-4,15,18-19H2,1-2H3,(H,31,34,36)/b25-16+
• InChIKey: CLGQPKQQPBNFOF-PCLIKHOPSA-N
• XLogP: 5.02
• TPSA: 137.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	5.02
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-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126195310) is (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1OCC.

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

The InChIKey is CLGQPKQQPBNFOF-PCLIKHOPSA-N. The full InChI is InChI=1S/C30H29N3O8/c1-3-15-40-26-14-9-22(17-27(26)39-4-2)18-32-29(35)25(28(34)31-30(32)36)16-20-7-12-24(13-8-20)41-19-21-5-10-23(11-6-21)33(37)38/h5-14,16-17H,3-4,15,18-19H2,1-2H3,(H,31,34,36)/b25-16+.

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

(5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 559.58 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(3-ethoxy-4-propoxyphenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126195310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).