(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione

C32H35NO5 — CID 108624825

About (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione (PubChem CID 108624825) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108624825
• Molecular Formula: C32H35NO5
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.25
• IUPAC Name: (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
• SMILES: CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)C1c1ccc(OCC(C)C)cc1
• InChI: InChI=1S/C32H35NO5/c1-5-17-33-29(24-11-14-26(15-12-24)37-19-21(2)3)28(31(35)32(33)36)30(34)25-13-16-27(22(4)18-25)38-20-23-9-7-6-8-10-23/h6-16,18,21,29,34H,5,17,19-20H2,1-4H3/b30-28+
• InChIKey: SPKJIGQJVGAFIU-SJCQXOIGSA-N
• XLogP: 6.44
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione (CID 108624825) is (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)c(C)c2)C1c1ccc(OCC(C)C)cc1.

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

The InChIKey is SPKJIGQJVGAFIU-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H35NO5/c1-5-17-33-29(24-11-14-26(15-12-24)37-19-21(2)3)28(31(35)32(33)36)30(34)25-13-16-27(22(4)18-25)38-20-23-9-7-6-8-10-23/h6-16,18,21,29,34H,5,17,19-20H2,1-4H3/b30-28+.

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

(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione has a molecular weight of 513.63 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108624825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).