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

C31H31NO8 — CID 4308826

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 4308826) has the molecular formula C31H31NO8 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 4308826
• Molecular Formula: C31H31NO8
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.20
• IUPAC Name: 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H31NO8/c1-3-37-25-17-21(9-11-24(25)40-19-20-7-5-4-6-8-20)28-27(30(34)31(35)32(28)13-14-36-2)29(33)22-10-12-23-26(18-22)39-16-15-38-23/h4-12,17-18,28,33H,3,13-16,19H2,1-2H3
• InChIKey: NOJATTSPKCYOOO-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 4308826) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)ccc1OCc1ccccc1.

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

The InChIKey is NOJATTSPKCYOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO8/c1-3-37-25-17-21(9-11-24(25)40-19-20-7-5-4-6-8-20)28-27(30(34)31(35)32(28)13-14-36-2)29(33)22-10-12-23-26(18-22)39-16-15-38-23/h4-12,17-18,28,33H,3,13-16,19H2,1-2H3.

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

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 545.59 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxy-4-phenylmethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4308826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).