(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C31H33NO6 — CID 108711682

About (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108711682) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108711682
• Molecular Formula: C31H33NO6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2cccc(Oc3ccccc3)c2)cc1C
• InChI: InChI=1S/C31H33NO6/c1-19(2)37-15-14-32-28(22-10-9-13-24(18-22)38-23-11-7-6-8-12-23)27(30(34)31(32)35)29(33)25-16-21(4)26(36-5)17-20(25)3/h6-13,16-19,28,33H,14-15H2,1-5H3/b29-27+
• InChIKey: NNVDSEPIVDNREI-ORIPQNMZSA-N
• XLogP: 5.95
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.95
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-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108711682) is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(CCOC(C)C)C2c2cccc(Oc3ccccc3)c2)cc1C.

What is the InChIKey of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The InChIKey is NNVDSEPIVDNREI-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33NO6/c1-19(2)37-15-14-32-28(22-10-9-13-24(18-22)38-23-11-7-6-8-12-23)27(30(34)31(32)35)29(33)25-16-21(4)26(36-5)17-20(25)3/h6-13,16-19,28,33H,14-15H2,1-5H3/b29-27+.

What are the key properties of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 515.61 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-phenoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).