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

C27H23NO5 — CID 98379141

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

(4E,5R)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98379141) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is (4E,5R)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98379141
• Molecular Formula: C27H23NO5
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.16
• IUPAC Name: (4E,5R)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1
• InChI: InChI=1S/C27H23NO5/c1-16-12-20-13-19(10-11-22(20)33-16)25(30)23-24(18-8-5-9-21(29)14-18)28(27(32)26(23)31)15-17-6-3-2-4-7-17/h2-11,13-14,16,24,29-30H,12,15H2,1H3/b25-23+/t16-,24+/m0/s1
• InChIKey: LGQXDVPOVHRLEG-YMMFOPJESA-N
• XLogP: 4.34
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
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)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 98379141) is (4E,5R)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1.

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

The InChIKey is LGQXDVPOVHRLEG-YMMFOPJESA-N. The full InChI is InChI=1S/C27H23NO5/c1-16-12-20-13-19(10-11-22(20)33-16)25(30)23-24(18-8-5-9-21(29)14-18)28(27(32)26(23)31)15-17-6-3-2-4-7-17/h2-11,13-14,16,24,29-30H,12,15H2,1H3/b25-23+/t16-,24+/m0/s1.

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

(4E,5R)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 441.48 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98379141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).