(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

C32H35NO6 — CID 108667178

About (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108667178) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108667178
• Molecular Formula: C32H35NO6
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C2c2ccccc2OC)c1
• InChI: InChI=1S/C32H35NO6/c1-6-16-38-24-11-9-10-23(18-24)33-29(25-12-7-8-13-27(25)37-5)28(31(35)32(33)36)30(34)22-14-15-26(21(4)17-22)39-19-20(2)3/h7-15,17-18,20,29,34H,6,16,19H2,1-5H3/b30-28+
• InChIKey: QACLYLWPKBGKLM-SJCQXOIGSA-N
• XLogP: 6.45
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	6.45
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 (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108667178) is (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C2c2ccccc2OC)c1.

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

The InChIKey is QACLYLWPKBGKLM-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H35NO6/c1-6-16-38-24-11-9-10-23(18-24)33-29(25-12-7-8-13-27(25)37-5)28(31(35)32(33)36)30(34)22-14-15-26(21(4)17-22)39-19-20(2)3/h7-15,17-18,20,29,34H,6,16,19H2,1-5H3/b30-28+.

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

(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 529.63 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108667178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).