(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C29H27NO7 — CID 108699804

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

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108699804) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108699804
• Molecular Formula: C29H27NO7
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.18
• IUPAC Name: (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCO4)C(=O)C(=O)N2Cc2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C29H27NO7/c1-34-21-6-4-5-19(15-21)26-25(27(31)20-8-10-22-18(14-20)11-12-37-22)28(32)29(33)30(26)16-17-7-9-23(35-2)24(13-17)36-3/h4-10,13-15,26,31H,11-12,16H2,1-3H3/b27-25-
• InChIKey: OQHMVGIZFKJFTK-RFBIWTDZSA-N
• XLogP: 4.27
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.27
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 (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108699804) is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCO4)C(=O)C(=O)N2Cc2ccc(OC)c(OC)c2)c1.

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

The InChIKey is OQHMVGIZFKJFTK-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H27NO7/c1-34-21-6-4-5-19(15-21)26-25(27(31)20-8-10-22-18(14-20)11-12-37-22)28(32)29(33)30(26)16-17-7-9-23(35-2)24(13-17)36-3/h4-10,13-15,26,31H,11-12,16H2,1-3H3/b27-25-.

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

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108699804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).