(4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C27H22FNO4 — CID 98353526

About (4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98353526) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is (4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98353526
• Molecular Formula: C27H22FNO4
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.15
• IUPAC Name: (4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3F)ccc2O1
• InChI: InChI=1S/C27H22FNO4/c1-16-13-19-14-18(11-12-22(19)33-16)25(30)23-24(20-9-5-6-10-21(20)28)29(27(32)26(23)31)15-17-7-3-2-4-8-17/h2-12,14,16,24,30H,13,15H2,1H3/b25-23+/t16-,24-/m0/s1
• InChIKey: STAWKSGLCMVKCJ-CIKQMSCWSA-N
• XLogP: 4.77
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98353526) is (4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3F)ccc2O1.

What is the InChIKey of (4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is STAWKSGLCMVKCJ-CIKQMSCWSA-N. The full InChI is InChI=1S/C27H22FNO4/c1-16-13-19-14-18(11-12-22(19)33-16)25(30)23-24(20-9-5-6-10-21(20)28)29(27(32)26(23)31)15-17-7-3-2-4-8-17/h2-12,14,16,24,30H,13,15H2,1H3/b25-23+/t16-,24-/m0/s1.

What are the key properties of (4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

(4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 443.47 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98353526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).