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

C29H25NO6 — CID 98377949

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

methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 98377949) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 98377949
• Molecular Formula: C29H25NO6
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.17
• IUPAC Name: methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C29H25NO6/c1-17-14-22-15-21(12-13-23(22)36-17)26(31)24-25(19-8-10-20(11-9-19)29(34)35-2)30(28(33)27(24)32)16-18-6-4-3-5-7-18/h3-13,15,17,25,31H,14,16H2,1-2H3/b26-24+/t17-,25-/m0/s1
• InChIKey: WDNDFPSFPQYLJW-MWCANZRFSA-N
• XLogP: 4.42
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 98377949) is methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1.

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

The InChIKey is WDNDFPSFPQYLJW-MWCANZRFSA-N. The full InChI is InChI=1S/C29H25NO6/c1-17-14-22-15-21(12-13-23(22)36-17)26(31)24-25(19-8-10-20(11-9-19)29(34)35-2)30(28(33)27(24)32)16-18-6-4-3-5-7-18/h3-13,15,17,25,31H,14,16H2,1-2H3/b26-24+/t17-,25-/m0/s1.

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

methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 483.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 98377949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).