(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

C29H26FN3O6 — CID 126111153

About (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126111153) has the molecular formula C29H26FN3O6 and a molecular weight of 531.54 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
• PubChem CID: 126111153
• Molecular Formula: C29H26FN3O6
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.18
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H26FN3O6/c1-3-7-21-14-20(15-25-28(34)32(29(35)31-25)17-22-8-5-6-9-24(22)30)16-26(38-4-2)27(21)39-18-19-10-12-23(13-11-19)33(36)37/h3,5-6,8-16H,1,4,7,17-18H2,2H3,(H,31,35)/b25-15+
• InChIKey: FTCVVSZQEWHWBE-MFKUBSTISA-N
• XLogP: 5.53
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 126111153) is (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?

The InChIKey is FTCVVSZQEWHWBE-MFKUBSTISA-N. The full InChI is InChI=1S/C29H26FN3O6/c1-3-7-21-14-20(15-25-28(34)32(29(35)31-25)17-22-8-5-6-9-24(22)30)16-26(38-4-2)27(21)39-18-19-10-12-23(13-11-19)33(36)37/h3,5-6,8-16H,1,4,7,17-18H2,2H3,(H,31,35)/b25-15+.

What are the key properties of (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione?

(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 531.54 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126111153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).