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

C28H35NO5 — CID 108636109

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

(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108636109) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108636109
• Molecular Formula: C28H35NO5
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.25
• IUPAC Name: (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C1c1ccc(OCCC)cc1
• InChI: InChI=1S/C28H35NO5/c1-6-8-15-29-25(20-9-12-22(13-10-20)33-16-7-2)24(27(31)28(29)32)26(30)21-11-14-23(19(5)17-21)34-18(3)4/h9-14,17-18,25,30H,6-8,15-16H2,1-5H3/b26-24-
• InChIKey: QXSLXJAQFNNAOQ-LCUIJRPUSA-N
• XLogP: 5.79
• 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	5.79
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-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 108636109) is (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC(C)C)c(C)c2)C1c1ccc(OCCC)cc1.

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

The InChIKey is QXSLXJAQFNNAOQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H35NO5/c1-6-8-15-29-25(20-9-12-22(13-10-20)33-16-7-2)24(27(31)28(29)32)26(30)21-11-14-23(19(5)17-21)34-18(3)4/h9-14,17-18,25,30H,6-8,15-16H2,1-5H3/b26-24-.

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

(4Z)-1-butyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 465.59 g/mol, XLogP of 5.79, 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-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108636109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).