(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C28H25ClFNO6 — CID 108705317

About (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108705317) has the molecular formula C28H25ClFNO6 and a molecular weight of 525.96 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108705317
• Molecular Formula: C28H25ClFNO6
• Molecular Weight: 525.96 g/mol
• Exact Mass: 525.14
• IUPAC Name: (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(OC)c2)C1c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H25ClFNO6/c1-35-14-13-31-25(18-5-10-21(11-6-18)37-16-17-3-8-20(30)9-4-17)24(27(33)28(31)34)26(32)19-7-12-22(29)23(15-19)36-2/h3-12,15,25,32H,13-14,16H2,1-2H3/b26-24-
• InChIKey: UJMVCEPMTJIYEG-LCUIJRPUSA-N
• XLogP: 5.13
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.96
LogP ≤ 5	5.13
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)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108705317) is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(OC)c2)C1c1ccc(OCc2ccc(F)cc2)cc1.

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

The InChIKey is UJMVCEPMTJIYEG-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H25ClFNO6/c1-35-14-13-31-25(18-5-10-21(11-6-18)37-16-17-3-8-20(30)9-4-17)24(27(33)28(31)34)26(32)19-7-12-22(29)23(15-19)36-2/h3-12,15,25,32H,13-14,16H2,1-2H3/b26-24-.

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

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 525.96 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108705317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).