(4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C28H25ClFNO5 — CID 108680442

About (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108680442) has the molecular formula C28H25ClFNO5 and a molecular weight of 509.96 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108680442
• Molecular Formula: C28H25ClFNO5
• Molecular Weight: 509.96 g/mol
• Exact Mass: 509.14
• IUPAC Name: (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccccc2F)cc1Cl
• InChI: InChI=1S/C28H25ClFNO5/c1-16(2)15-36-19-11-8-17(9-12-19)26(32)24-25(20-6-4-5-7-22(20)30)31(28(34)27(24)33)18-10-13-23(35-3)21(29)14-18/h4-14,16,25,32H,15H2,1-3H3/b26-24+
• InChIKey: ATISJYUSYWVAIW-SHHOIMCASA-N
• XLogP: 6.15
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.96
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108680442) is (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)cc3)C2c2ccccc2F)cc1Cl.

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

The InChIKey is ATISJYUSYWVAIW-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25ClFNO5/c1-16(2)15-36-19-11-8-17(9-12-19)26(32)24-25(20-6-4-5-7-22(20)30)31(28(34)27(24)33)18-10-13-23(35-3)21(29)14-18/h4-14,16,25,32H,15H2,1-3H3/b26-24+.

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

(4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 509.96 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108680442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).