(4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C25H18ClFN2O7 — CID 108700952

About (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108700952) has the molecular formula C25H18ClFN2O7 and a molecular weight of 512.88 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108700952
• Molecular Formula: C25H18ClFN2O7
• Molecular Weight: 512.88 g/mol
• Exact Mass: 512.08
• IUPAC Name: (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1OC
• InChI: InChI=1S/C25H18ClFN2O7/c1-35-19-10-5-14(11-20(19)36-2)22-21(23(30)13-3-6-15(7-4-13)29(33)34)24(31)25(32)28(22)16-8-9-18(27)17(26)12-16/h3-12,22,30H,1-2H3/b23-21+
• InChIKey: PFVXNNYLWFFVLB-XTQSDGFTSA-N
• XLogP: 5.03
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.88
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108700952) is (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1OC.

What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is PFVXNNYLWFFVLB-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18ClFN2O7/c1-35-19-10-5-14(11-20(19)36-2)22-21(23(30)13-3-6-15(7-4-13)29(33)34)24(31)25(32)28(22)16-8-9-18(27)17(26)12-16/h3-12,22,30H,1-2H3/b23-21+.

What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 512.88 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108700952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).