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

C29H27NO5 — CID 108576307

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

(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108576307) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108576307
• Molecular Formula: C29H27NO5
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.19
• IUPAC Name: (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccc(C)cc2C)cc1
• InChI: InChI=1S/C29H27NO5/c1-16-5-11-23(17(2)13-16)30-26(19-6-9-22(34-4)10-7-19)25(28(32)29(30)33)27(31)20-8-12-24-21(15-20)14-18(3)35-24/h5-13,15,18,26,31H,14H2,1-4H3/b27-25-
• InChIKey: BDMVYDDDYWGSDW-RFBIWTDZSA-N
• XLogP: 5.26
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108576307) is (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccc(C)cc2C)cc1.

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

The InChIKey is BDMVYDDDYWGSDW-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H27NO5/c1-16-5-11-23(17(2)13-16)30-26(19-6-9-22(34-4)10-7-19)25(28(32)29(30)33)27(31)20-8-12-24-21(15-20)14-18(3)35-24/h5-13,15,18,26,31H,14H2,1-4H3/b27-25-.

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

(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 469.54 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108576307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).