(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C29H27NO6 — CID 108690326

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

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108690326) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108690326
• Molecular Formula: C29H27NO6
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.18
• IUPAC Name: (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C29H27NO6/c1-34-16-14-30-26(20-7-10-23(11-8-20)36-18-19-5-3-2-4-6-19)25(28(32)29(30)33)27(31)22-9-12-24-21(17-22)13-15-35-24/h2-12,17,26,31H,13-16,18H2,1H3/b27-25-
• InChIKey: BHTILOHHKRBFLJ-RFBIWTDZSA-N
• XLogP: 4.27
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	4.27
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-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 108690326) is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is BHTILOHHKRBFLJ-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H27NO6/c1-34-16-14-30-26(20-7-10-23(11-8-20)36-18-19-5-3-2-4-6-19)25(28(32)29(30)33)27(31)22-9-12-24-21(17-22)13-15-35-24/h2-12,17,26,31H,13-16,18H2,1H3/b27-25-.

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

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.54 g/mol, XLogP of 4.27, 8 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-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108690326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).