1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C28H29NO5 — CID 3410421

About 1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 3410421) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 3410421
• Molecular Formula: C28H29NO5
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.20
• IUPAC Name: 1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cccc(OCCC(C)C)c2)cc1
• InChI: InChI=1S/C28H29NO5/c1-18(2)13-15-34-22-7-4-6-21(16-22)25-24(26(30)20-11-9-19(3)10-12-20)27(31)28(32)29(25)17-23-8-5-14-33-23/h4-12,14,16,18,25,30H,13,15,17H2,1-3H3
• InChIKey: XFBSECPLDYHNPQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	5.63
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 1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 3410421) is 1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cccc(OCCC(C)C)c2)cc1.

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

The InChIKey is XFBSECPLDYHNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-18(2)13-15-34-22-7-4-6-21(16-22)25-24(26(30)20-11-9-19(3)10-12-20)27(31)28(32)29(25)17-23-8-5-14-33-23/h4-12,14,16,18,25,30H,13,15,17H2,1-3H3.

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

1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 459.54 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3410421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).