(5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione

C31H31NO7 — CID 41065275

About (5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione

(5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41065275) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is (5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 41065275
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: (5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1OCC
• InChI: InChI=1S/C31H31NO7/c1-3-14-37-23-12-10-21(17-25(23)36-4-2)28-27(29(33)22-11-13-24-26(18-22)39-16-15-38-24)30(34)31(35)32(28)19-20-8-6-5-7-9-20/h5-13,17-18,28,33H,3-4,14-16,19H2,1-2H3/t28-/m0/s1
• InChIKey: ZICULTWBAQBLQG-NDEPHWFRSA-N
• XLogP: 5.27
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (CID 41065275) is (5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc1OCC.

What is the InChIKey of (5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ZICULTWBAQBLQG-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31NO7/c1-3-14-37-23-12-10-21(17-25(23)36-4-2)28-27(29(33)22-11-13-24-26(18-22)39-16-15-38-24)30(34)31(35)32(28)19-20-8-6-5-7-9-20/h5-13,17-18,28,33H,3-4,14-16,19H2,1-2H3/t28-/m0/s1.

What are the key properties of (5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

(5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 529.59 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41065275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).