(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C27H33NO6 — CID 108664006

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

(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108664006) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108664006
• Molecular Formula: C27H33NO6
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.23
• IUPAC Name: (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C1c1ccc(OC)c(O)c1
• InChI: InChI=1S/C27H33NO6/c1-6-7-12-28-24(18-8-11-22(33-5)20(29)14-18)23(26(31)27(28)32)25(30)19-9-10-21(17(4)13-19)34-15-16(2)3/h8-11,13-14,16,24,29-30H,6-7,12,15H2,1-5H3/b25-23-
• InChIKey: DFHYVRYEDTWUCL-BZZOAKBMSA-N
• XLogP: 4.97
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
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)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108664006) is (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C1c1ccc(OC)c(O)c1.

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

The InChIKey is DFHYVRYEDTWUCL-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H33NO6/c1-6-7-12-28-24(18-8-11-22(33-5)20(29)14-18)23(26(31)27(28)32)25(30)19-9-10-21(17(4)13-19)34-15-16(2)3/h8-11,13-14,16,24,29-30H,6-7,12,15H2,1-5H3/b25-23-.

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

(4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 467.56 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-butyl-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108664006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).