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

C32H25NO6 — CID 108712532

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

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108712532) has the molecular formula C32H25NO6 and a molecular weight of 519.55 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108712532
• Molecular Formula: C32H25NO6
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.17
• IUPAC Name: (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccccc2)C(c2cccc(OCc3ccccc3)c2)/C1=C(/O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H25NO6/c34-30(23-14-15-26-27(19-23)38-17-16-37-26)28-29(33(32(36)31(28)35)24-11-5-2-6-12-24)22-10-7-13-25(18-22)39-20-21-8-3-1-4-9-21/h1-15,18-19,29,34H,16-17,20H2/b30-28-
• InChIKey: LBCMCRVFDNFTLY-HYOGKJQXSA-N
• XLogP: 5.66
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	5.66
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 (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 108712532) is (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccc2)C(c2cccc(OCc3ccccc3)c2)/C1=C(/O)c1ccc2c(c1)OCCO2.

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

The InChIKey is LBCMCRVFDNFTLY-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H25NO6/c34-30(23-14-15-26-27(19-23)38-17-16-37-26)28-29(33(32(36)31(28)35)24-11-5-2-6-12-24)22-10-7-13-25(18-22)39-20-21-8-3-1-4-9-21/h1-15,18-19,29,34H,16-17,20H2/b30-28-.

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

(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 519.55 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108712532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).