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

C31H31NO6 — CID 108714489

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

(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714489) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108714489
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2cccc(C)c2)cc1OC
• InChI: InChI=1S/C31H31NO6/c1-18-6-5-7-21(14-18)28-27(29(33)22-9-11-24-23(17-22)15-19(2)38-24)30(34)31(35)32(28)13-12-20-8-10-25(36-3)26(16-20)37-4/h5-11,14,16-17,19,28,33H,12-13,15H2,1-4H3/b29-27-
• InChIKey: ZFOCMZSANNIERE-OHYPFYFLSA-N
• XLogP: 5.00
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.00
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)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714489) is (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2cccc(C)c2)cc1OC.

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

The InChIKey is ZFOCMZSANNIERE-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H31NO6/c1-18-6-5-7-21(14-18)28-27(29(33)22-9-11-24-23(17-22)15-19(2)38-24)30(34)31(35)32(28)13-12-20-8-10-25(36-3)26(16-20)37-4/h5-11,14,16-17,19,28,33H,12-13,15H2,1-4H3/b29-27-.

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

(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 513.59 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).