(4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C32H34FNO6 — CID 108705380

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

(4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108705380) has the molecular formula C32H34FNO6 and a molecular weight of 547.62 g/mol. Its IUPAC name is (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108705380
• Molecular Formula: C32H34FNO6
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.24
• IUPAC Name: (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C1c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C32H34FNO6/c1-20(2)18-40-27-14-9-24(17-21(27)3)30(35)28-29(34(15-16-38-4)32(37)31(28)36)23-7-12-26(13-8-23)39-19-22-5-10-25(33)11-6-22/h5-14,17,20,29,35H,15-16,18-19H2,1-4H3/b30-28-
• InChIKey: VYMKONJLUXVVQU-HYOGKJQXSA-N
• XLogP: 5.82
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	5.82
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 (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108705380) is (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C1c1ccc(OCc2ccc(F)cc2)cc1.

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

The InChIKey is VYMKONJLUXVVQU-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H34FNO6/c1-20(2)18-40-27-14-9-24(17-21(27)3)30(35)28-29(34(15-16-38-4)32(37)31(28)36)23-7-12-26(13-8-23)39-19-22-5-10-25(33)11-6-22/h5-14,17,20,29,35H,15-16,18-19H2,1-4H3/b30-28-.

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

(4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 547.62 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108705380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).