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

C28H25NO5 — CID 98386409

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

(4E,5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98386409) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (4E,5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98386409
• Molecular Formula: C28H25NO5
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.17
• IUPAC Name: (4E,5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1
• InChI: InChI=1S/C28H25NO5/c1-17-13-21-14-20(11-12-23(21)34-17)26(30)24-25(19-9-6-10-22(15-19)33-2)29(28(32)27(24)31)16-18-7-4-3-5-8-18/h3-12,14-15,17,25,30H,13,16H2,1-2H3/b26-24+/t17-,25-/m0/s1
• InChIKey: KLFDLJOKNIHHKS-MWCANZRFSA-N
• XLogP: 4.64
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	4.64
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,5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 98386409) is (4E,5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)c1.

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

The InChIKey is KLFDLJOKNIHHKS-MWCANZRFSA-N. The full InChI is InChI=1S/C28H25NO5/c1-17-13-21-14-20(11-12-23(21)34-17)26(30)24-25(19-9-6-10-22(15-19)33-2)29(28(32)27(24)31)16-18-7-4-3-5-8-18/h3-12,14-15,17,25,30H,13,16H2,1-2H3/b26-24+/t17-,25-/m0/s1.

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

(4E,5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 455.51 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98386409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).