(4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C30H30FNO6 — CID 108705333

About (4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108705333) has the molecular formula C30H30FNO6 and a molecular weight of 519.57 g/mol. Its IUPAC name is (4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108705333
• Molecular Formula: C30H30FNO6
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.21
• IUPAC Name: (4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H30FNO6/c1-18-15-19(2)29(37-4)24(16-18)27(33)25-26(32(13-14-36-3)30(35)28(25)34)21-7-11-23(12-8-21)38-17-20-5-9-22(31)10-6-20/h5-12,15-16,26,33H,13-14,17H2,1-4H3/b27-25+
• InChIKey: KGQCYUJVIMCEOT-IMVLJIQESA-N
• XLogP: 5.10
• 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	519.57
LogP ≤ 5	5.10
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)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108705333) is (4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)cc(C)c2OC)C1c1ccc(OCc2ccc(F)cc2)cc1.

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

The InChIKey is KGQCYUJVIMCEOT-IMVLJIQESA-N. The full InChI is InChI=1S/C30H30FNO6/c1-18-15-19(2)29(37-4)24(16-18)27(33)25-26(32(13-14-36-3)30(35)28(25)34)21-7-11-23(12-8-21)38-17-20-5-9-22(31)10-6-20/h5-12,15-16,26,33H,13-14,17H2,1-4H3/b27-25+.

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

(4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 519.57 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108705333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).