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

C31H31NO6 — CID 41012562

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

(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 41012562) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 41012562
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1OC
• InChI: InChI=1S/C31H31NO6/c1-4-37-25-13-10-21(18-26(25)36-3)28-27(29(33)22-11-12-24-23(17-22)16-19(2)38-24)30(34)31(35)32(28)15-14-20-8-6-5-7-9-20/h5-13,17-19,28,33H,4,14-16H2,1-3H3/t19-,28+/m1/s1
• InChIKey: UGEXIGFWZBLFFB-GDJIYFAZSA-N
• XLogP: 5.08
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.08
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 (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 41012562) is (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1OC.

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

The InChIKey is UGEXIGFWZBLFFB-GDJIYFAZSA-N. The full InChI is InChI=1S/C31H31NO6/c1-4-37-25-13-10-21(18-26(25)36-3)28-27(29(33)22-11-12-24-23(17-22)16-19(2)38-24)30(34)31(35)32(28)15-14-20-8-6-5-7-9-20/h5-13,17-19,28,33H,4,14-16H2,1-3H3/t19-,28+/m1/s1.

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

(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 513.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41012562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).