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

C32H33FN2O7 — CID 126198239

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

(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 126198239) has the molecular formula C32H33FN2O7 and a molecular weight of 576.62 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126198239
• Molecular Formula: C32H33FN2O7
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.23
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4F)c(OCC)c3)C2=O)cc1OCC
• InChI: InChI=1S/C32H33FN2O7/c1-4-15-41-26-14-12-22(18-29(26)40-6-3)19-35-31(37)24(30(36)34-32(35)38)16-21-11-13-27(28(17-21)39-5-2)42-20-23-9-7-8-10-25(23)33/h7-14,16-18H,4-6,15,19-20H2,1-3H3,(H,34,36,38)/b24-16+
• InChIKey: SFUSOODKKUZLII-LFVJCYFKSA-N
• XLogP: 5.65
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 126198239) is (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)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-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4F)c(OCC)c3)C2=O)cc1OCC.

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

The InChIKey is SFUSOODKKUZLII-LFVJCYFKSA-N. The full InChI is InChI=1S/C32H33FN2O7/c1-4-15-41-26-14-12-22(18-29(26)40-6-3)19-35-31(37)24(30(36)34-32(35)38)16-21-11-13-27(28(17-21)39-5-2)42-20-23-9-7-8-10-25(23)33/h7-14,16-18H,4-6,15,19-20H2,1-3H3,(H,34,36,38)/b24-16+.

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

(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 576.62 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[(3-ethoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126198239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).