(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C27H22N2O7 — CID 98325439

About (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 98325439) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98325439
• Molecular Formula: C27H22N2O7
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.14
• IUPAC Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H22N2O7/c30-25(19-8-11-21-22(16-19)36-15-14-35-21)23-24(18-6-9-20(10-7-18)29(33)34)28(27(32)26(23)31)13-12-17-4-2-1-3-5-17/h1-11,16,24,30H,12-15H2/b25-23+/t24-/m1/s1
• InChIKey: MGVZTQYXCIHSNM-SBXHHDGASA-N
• XLogP: 4.03
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 98325439) is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The InChIKey is MGVZTQYXCIHSNM-SBXHHDGASA-N. The full InChI is InChI=1S/C27H22N2O7/c30-25(19-8-11-21-22(16-19)36-15-14-35-21)23-24(18-6-9-20(10-7-18)29(33)34)28(27(32)26(23)31)13-12-17-4-2-1-3-5-17/h1-11,16,24,30H,12-15H2/b25-23+/t24-/m1/s1.

What are the key properties of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 486.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98325439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).