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

C29H27ClFNO5 — CID 108679161

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

(4E)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108679161) has the molecular formula C29H27ClFNO5 and a molecular weight of 523.99 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108679161
• Molecular Formula: C29H27ClFNO5
• Molecular Weight: 523.99 g/mol
• Exact Mass: 523.16
• IUPAC Name: (4E)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C2c2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C29H27ClFNO5/c1-16(2)15-37-23-11-7-19(13-17(23)3)27(33)25-26(18-5-8-20(31)9-6-18)32(29(35)28(25)34)21-10-12-24(36-4)22(30)14-21/h5-14,16,26,33H,15H2,1-4H3/b27-25+
• InChIKey: BBCWACCCRBVYEI-IMVLJIQESA-N
• XLogP: 6.46
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.99
LogP ≤ 5	6.46
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-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108679161) is (4E)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C2c2ccc(F)cc2)cc1Cl.

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

The InChIKey is BBCWACCCRBVYEI-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27ClFNO5/c1-16(2)15-37-23-11-7-19(13-17(23)3)27(33)25-26(18-5-8-20(31)9-6-18)32(29(35)28(25)34)21-10-12-24(36-4)22(30)14-21/h5-14,16,26,33H,15H2,1-4H3/b27-25+.

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

(4E)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 523.99 g/mol, XLogP of 6.46, 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-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108679161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).