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

C31H29NO5 — CID 98191882

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

(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98191882) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98191882
• Molecular Formula: C31H29NO5
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.20
• IUPAC Name: (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1
• InChI: InChI=1S/C31H29NO5/c1-3-16-36-25-11-7-10-22(19-25)28-27(29(33)23-12-13-26-24(18-23)17-20(2)37-26)30(34)31(35)32(28)15-14-21-8-5-4-6-9-21/h3-13,18-20,28,33H,1,14-17H2,2H3/b29-27+/t20-,28+/m1/s1
• InChIKey: MDMPZMATCVIYMW-LODGOHBISA-N
• XLogP: 5.24
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.24
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 98191882) is (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1.

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

The InChIKey is MDMPZMATCVIYMW-LODGOHBISA-N. The full InChI is InChI=1S/C31H29NO5/c1-3-16-36-25-11-7-10-22(19-25)28-27(29(33)23-12-13-26-24(18-23)17-20(2)37-26)30(34)31(35)32(28)15-14-21-8-5-4-6-9-21/h3-13,18-20,28,33H,1,14-17H2,2H3/b29-27+/t20-,28+/m1/s1.

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

(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 495.58 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98191882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).