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

C32H33NO6 — CID 41011748

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

(5R)-1-benzyl-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 41011748) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is (5R)-1-benzyl-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-benzyl-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 41011748
• Molecular Formula: C32H33NO6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.23
• IUPAC Name: (5R)-1-benzyl-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OCC
• InChI: InChI=1S/C32H33NO6/c1-4-15-38-26-14-11-22(18-27(26)37-5-2)29-28(30(34)23-12-13-25-24(17-23)16-20(3)39-25)31(35)32(36)33(29)19-21-9-7-6-8-10-21/h6-14,17-18,20,29,34H,4-5,15-16,19H2,1-3H3/t20-,29-/m1/s1
• InChIKey: KWOQPAOUNJQGLP-ACSYHNTCSA-N
• XLogP: 5.82
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	5.82
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 (5R)-1-benzyl-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-benzyl-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 41011748) is (5R)-1-benzyl-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-1-benzyl-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OCC.

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

The InChIKey is KWOQPAOUNJQGLP-ACSYHNTCSA-N. The full InChI is InChI=1S/C32H33NO6/c1-4-15-38-26-14-11-22(18-27(26)37-5-2)29-28(30(34)23-12-13-25-24(17-23)16-20(3)39-25)31(35)32(36)33(29)19-21-9-7-6-8-10-21/h6-14,17-18,20,29,34H,4-5,15-16,19H2,1-3H3/t20-,29-/m1/s1.

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

(5R)-1-benzyl-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 527.62 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-benzyl-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 41011748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).