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

C32H32ClN3O9 — CID 126199071

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

(5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126199071) has the molecular formula C32H32ClN3O9 and a molecular weight of 638.07 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126199071
• Molecular Formula: C32H32ClN3O9
• Molecular Weight: 638.07 g/mol
• Exact Mass: 637.18
• IUPAC Name: (5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)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)c(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)C2=O)cc1OCC
• InChI: InChI=1S/C32H32ClN3O9/c1-4-13-44-26-12-9-21(16-27(26)42-5-2)18-35-31(38)24(30(37)34-32(35)39)14-22-15-25(33)29(28(17-22)43-6-3)45-19-20-7-10-23(11-8-20)36(40)41/h7-12,14-17H,4-6,13,18-19H2,1-3H3,(H,34,37,39)/b24-14+
• InChIKey: FXQGNAGRFCJFLL-ZVHZXABRSA-N
• XLogP: 6.08
• TPSA: 146.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.07
LogP ≤ 5	6.08
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-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126199071) is (5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)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-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)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)c(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)C2=O)cc1OCC.

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

The InChIKey is FXQGNAGRFCJFLL-ZVHZXABRSA-N. The full InChI is InChI=1S/C32H32ClN3O9/c1-4-13-44-26-12-9-21(16-27(26)42-5-2)18-35-31(38)24(30(37)34-32(35)39)14-22-15-25(33)29(28(17-22)43-6-3)45-19-20-7-10-23(11-8-20)36(40)41/h7-12,14-17H,4-6,13,18-19H2,1-3H3,(H,34,37,39)/b24-14+.

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

(5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 638.07 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126199071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).