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

C27H27NO6 — CID 108658523

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

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108658523) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108658523
• Molecular Formula: C27H27NO6
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.18
• IUPAC Name: (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)cc3)C2c2ccc(C)o2)cc1
• InChI: InChI=1S/C27H27NO6/c1-16(2)15-33-21-10-6-18(7-11-21)25(29)23-24(22-14-5-17(3)34-22)28(27(31)26(23)30)19-8-12-20(32-4)13-9-19/h5-14,16,24,29H,15H2,1-4H3/b25-23-
• InChIKey: HNMWUYNMKJXJBC-BZZOAKBMSA-N
• XLogP: 5.26
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.26
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-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108658523) is (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)cc3)C2c2ccc(C)o2)cc1.

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

The InChIKey is HNMWUYNMKJXJBC-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO6/c1-16(2)15-33-21-10-6-18(7-11-21)25(29)23-24(22-14-5-17(3)34-22)28(27(31)26(23)30)19-8-12-20(32-4)13-9-19/h5-14,16,24,29H,15H2,1-4H3/b25-23-.

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

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 461.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108658523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).