(4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C27H26FNO5 — CID 108642766

About (4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108642766) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is (4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108642766
• Molecular Formula: C27H26FNO5
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.18
• IUPAC Name: (4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccc(F)cc2)ccc1OCC(C)C
• InChI: InChI=1S/C27H26FNO5/c1-16(2)15-34-22-11-8-19(13-17(22)3)25(30)23-24(18-6-9-20(28)10-7-18)29(27(32)26(23)31)14-21-5-4-12-33-21/h4-13,16,24,30H,14-15H2,1-3H3/b25-23-
• InChIKey: RDXUUGCFERIAFI-BZZOAKBMSA-N
• XLogP: 5.38
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	5.38
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 (4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108642766) is (4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2ccc(F)cc2)ccc1OCC(C)C.

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

The InChIKey is RDXUUGCFERIAFI-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H26FNO5/c1-16(2)15-34-22-11-8-19(13-17(22)3)25(30)23-24(18-6-9-20(28)10-7-18)29(27(32)26(23)31)14-21-5-4-12-33-21/h4-13,16,24,30H,14-15H2,1-3H3/b25-23-.

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

(4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 463.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108642766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).