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

C28H35NO5 — CID 108621038

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

(4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108621038) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108621038
• Molecular Formula: C28H35NO5
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.25
• IUPAC Name: (4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1ccccc1OC(C)C
• InChI: InChI=1S/C28H35NO5/c1-6-7-16-29-25(22-10-8-9-11-23(22)34-19(4)5)24(27(31)28(29)32)26(30)20-12-14-21(15-13-20)33-17-18(2)3/h8-15,18-19,25,30H,6-7,16-17H2,1-5H3/b26-24-
• InChIKey: NERWBCJMBUTULG-LCUIJRPUSA-N
• XLogP: 5.73
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	5.73
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)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108621038) is (4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)cc2)C1c1ccccc1OC(C)C.

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

The InChIKey is NERWBCJMBUTULG-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H35NO5/c1-6-7-16-29-25(22-10-8-9-11-23(22)34-19(4)5)24(27(31)28(29)32)26(30)20-12-14-21(15-13-20)33-17-18(2)3/h8-15,18-19,25,30H,6-7,16-17H2,1-5H3/b26-24-.

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

(4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 465.59 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-butyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).