(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C34H29NO6 — CID 98376447

About (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98376447) has the molecular formula C34H29NO6 and a molecular weight of 547.61 g/mol. Its IUPAC name is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98376447
• Molecular Formula: C34H29NO6
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.20
• IUPAC Name: (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCc2ccccc2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C34H29NO6/c36-32(26-14-15-28-29(21-26)40-19-18-39-28)30-31(35(34(38)33(30)37)17-16-23-8-3-1-4-9-23)25-12-7-13-27(20-25)41-22-24-10-5-2-6-11-24/h1-15,20-21,31,36H,16-19,22H2/b32-30+/t31-/m1/s1
• InChIKey: IQMLOSDIHJWWDH-AHPONGEQSA-N
• XLogP: 5.70
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	5.70
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 (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 98376447) is (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2ccccc2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is IQMLOSDIHJWWDH-AHPONGEQSA-N. The full InChI is InChI=1S/C34H29NO6/c36-32(26-14-15-28-29(21-26)40-19-18-39-28)30-31(35(34(38)33(30)37)17-16-23-8-3-1-4-9-23)25-12-7-13-27(20-25)41-22-24-10-5-2-6-11-24/h1-15,20-21,31,36H,16-19,22H2/b32-30+/t31-/m1/s1.

What are the key properties of (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 547.61 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98376447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).