(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C32H29N3O5 — CID 98339067

About (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98339067) has the molecular formula C32H29N3O5 and a molecular weight of 535.60 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98339067
• Molecular Formula: C32H29N3O5
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.21
• IUPAC Name: (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1
• InChI: InChI=1S/C32H29N3O5/c1-21-17-24-18-23(11-12-27(24)39-21)30(36)28-29(22-7-5-10-26(19-22)40-25-8-3-2-4-9-25)35(32(38)31(28)37)15-6-14-34-16-13-33-20-34/h2-5,7-13,16,18-21,29,36H,6,14-15,17H2,1H3/b30-28+/t21-,29-/m1/s1
• InChIKey: BXQHQUBNEOHPCP-VTVSLZSGSA-N
• XLogP: 5.51
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.51
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'}

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-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 98339067) is (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-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-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(Oc4ccccc4)c3)ccc2O1.

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

The InChIKey is BXQHQUBNEOHPCP-VTVSLZSGSA-N. The full InChI is InChI=1S/C32H29N3O5/c1-21-17-24-18-23(11-12-27(24)39-21)30(36)28-29(22-7-5-10-26(19-22)40-25-8-3-2-4-9-25)35(32(38)31(28)37)15-6-14-34-16-13-33-20-34/h2-5,7-13,16,18-21,29,36H,6,14-15,17H2,1H3/b30-28+/t21-,29-/m1/s1.

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

(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 535.60 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-imidazol-1-ylpropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98339067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).