(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C28H29NO6 — CID 108609702

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

(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108609702) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108609702
• Molecular Formula: C28H29NO6
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.20
• IUPAC Name: (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(OC)c3)C2c2ccc(C)o2)cc1C
• InChI: InChI=1S/C28H29NO6/c1-5-13-34-22-12-10-20(14-17(22)2)26(30)24-25(23-11-9-18(3)35-23)29(28(32)27(24)31)16-19-7-6-8-21(15-19)33-4/h6-12,14-15,25,30H,5,13,16H2,1-4H3/b26-24-
• InChIKey: KZEAHDFBTXGIQI-LCUIJRPUSA-N
• XLogP: 5.32
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.32
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-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108609702) is (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccc(OC)c3)C2c2ccc(C)o2)cc1C.

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

The InChIKey is KZEAHDFBTXGIQI-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29NO6/c1-5-13-34-22-12-10-20(14-17(22)2)26(30)24-25(23-11-9-18(3)35-23)29(28(32)27(24)31)16-19-7-6-8-21(15-19)33-4/h6-12,14-15,25,30H,5,13,16H2,1-4H3/b26-24-.

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

(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 475.54 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).