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

C29H28FNO6 — CID 108705320

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

(4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108705320) has the molecular formula C29H28FNO6 and a molecular weight of 505.54 g/mol. Its IUPAC name is (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108705320
• Molecular Formula: C29H28FNO6
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.19
• IUPAC Name: (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2C)C1c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H28FNO6/c1-18-16-23(36-3)12-13-24(18)27(32)25-26(31(14-15-35-2)29(34)28(25)33)20-6-10-22(11-7-20)37-17-19-4-8-21(30)9-5-19/h4-13,16,26,32H,14-15,17H2,1-3H3/b27-25-
• InChIKey: NHRWZIWTJTXYBK-RFBIWTDZSA-N
• XLogP: 4.79
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	4.79
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-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108705320) is (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2C)C1c1ccc(OCc2ccc(F)cc2)cc1.

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

The InChIKey is NHRWZIWTJTXYBK-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28FNO6/c1-18-16-23(36-3)12-13-24(18)27(32)25-26(31(14-15-35-2)29(34)28(25)33)20-6-10-22(11-7-20)37-17-19-4-8-21(30)9-5-19/h4-13,16,26,32H,14-15,17H2,1-3H3/b27-25-.

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

(4Z)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 505.54 g/mol, XLogP of 4.79, 9 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-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108705320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).