(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C30H23NO7 — CID 108702952

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702952) has the molecular formula C30H23NO7 and a molecular weight of 509.51 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108702952
• Molecular Formula: C30H23NO7
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.15
• IUPAC Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2ccco2)C(c2ccc(OCc3ccccc3)cc2)/C1=C(/O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H23NO7/c32-28(21-10-13-24-25(15-21)38-18-37-24)26-27(31(30(34)29(26)33)16-23-7-4-14-35-23)20-8-11-22(12-9-20)36-17-19-5-2-1-3-6-19/h1-15,27,32H,16-18H2/b28-26-
• InChIKey: MYDOQCRMWOPXAA-SGEDCAFJSA-N
• XLogP: 5.21
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	5.21
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 (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 108702952) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccco2)C(c2ccc(OCc3ccccc3)cc2)/C1=C(/O)c1ccc2c(c1)OCO2.

What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is MYDOQCRMWOPXAA-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H23NO7/c32-28(21-10-13-24-25(15-21)38-18-37-24)26-27(31(30(34)29(26)33)16-23-7-4-14-35-23)20-8-11-22(12-9-20)36-17-19-5-2-1-3-6-19/h1-15,27,32H,16-18H2/b28-26-.

What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 509.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).