(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C27H24N2O4 — CID 98362912

About (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 98362912) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 98362912
• Molecular Formula: C27H24N2O4
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.17
• IUPAC Name: (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)ccc2O1
• InChI: InChI=1S/C27H24N2O4/c1-17-14-21-15-19(9-10-22(21)33-17)25(30)23-24(20-8-5-12-28-16-20)29(27(32)26(23)31)13-11-18-6-3-2-4-7-18/h2-10,12,15-17,24,30H,11,13-14H2,1H3/b25-23+/t17-,24-/m1/s1
• InChIKey: RQUDILXSBYUZPA-IYGWJSLMSA-N
• XLogP: 4.07
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 98362912) is (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)ccc2O1.

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

The InChIKey is RQUDILXSBYUZPA-IYGWJSLMSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-17-14-21-15-19(9-10-22(21)33-17)25(30)23-24(20-8-5-12-28-16-20)29(27(32)26(23)31)13-11-18-6-3-2-4-7-18/h2-10,12,15-17,24,30H,11,13-14H2,1H3/b25-23+/t17-,24-/m1/s1.

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

(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 440.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98362912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).