(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H21N3O6 — CID 6135167

About (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6135167) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 6135167
• Molecular Formula: C26H21N3O6
• Molecular Weight: 471.47 g/mol
• Exact Mass: 471.14
• IUPAC Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)C3c3cccc([N+](=O)[O-])c3)ccc2O1
• InChI: InChI=1S/C26H21N3O6/c1-15-10-19-11-18(7-8-21(19)35-15)24(30)22-23(17-5-2-6-20(12-17)29(33)34)28(26(32)25(22)31)14-16-4-3-9-27-13-16/h2-9,11-13,15,23,30H,10,14H2,1H3/b24-22+
• InChIKey: UPUIZCQSZBVJIO-ZNTNEXAZSA-N
• XLogP: 3.94
• TPSA: 122.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.47
LogP ≤ 5	3.94
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)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 6135167) is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)C3c3cccc([N+](=O)[O-])c3)ccc2O1.

What is the InChIKey of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is UPUIZCQSZBVJIO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21N3O6/c1-15-10-19-11-18(7-8-21(19)35-15)24(30)22-23(17-5-2-6-20(12-17)29(33)34)28(26(32)25(22)31)14-16-4-3-9-27-13-16/h2-9,11-13,15,23,30H,10,14H2,1H3/b24-22+.

What are the key properties of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 471.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6135167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).