(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C29H35NO7 — CID 108693207

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

(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108693207) has the molecular formula C29H35NO7 and a molecular weight of 509.60 g/mol. Its IUPAC name is (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108693207
• Molecular Formula: C29H35NO7
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.24
• IUPAC Name: (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(/O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CC2CCCO2)cc1OC
• InChI: InChI=1S/C29H35NO7/c1-5-35-23-13-10-20(15-24(23)34-4)26-25(28(32)29(33)30(26)16-22-7-6-14-36-22)27(31)19-8-11-21(12-9-19)37-17-18(2)3/h8-13,15,18,22,26,31H,5-7,14,16-17H2,1-4H3/b27-25-
• InChIKey: HSDJAGUIOIOVEW-RFBIWTDZSA-N
• XLogP: 4.73
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	4.73
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)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108693207) is (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CC2CCCO2)cc1OC.

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

The InChIKey is HSDJAGUIOIOVEW-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H35NO7/c1-5-35-23-13-10-20(15-24(23)34-4)26-25(28(32)29(33)30(26)16-22-7-6-14-36-22)27(31)19-8-11-21(12-9-19)37-17-18(2)3/h8-13,15,18,22,26,31H,5-7,14,16-17H2,1-4H3/b27-25-.

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

(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 509.60 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108693207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).