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

C28H29NO6 — CID 4634675

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

1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 4634675) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 4634675
• Molecular Formula: C28H29NO6
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.20
• IUPAC Name: 1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C
• InChI: InChI=1S/C28H29NO6/c1-18(2)13-15-35-22-12-11-20(16-23(22)33-3)25-24(26(30)19-8-5-4-6-9-19)27(31)28(32)29(25)17-21-10-7-14-34-21/h4-12,14,16,18,25,30H,13,15,17H2,1-3H3
• InChIKey: KQTQZWIXQMPYCM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
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 1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 4634675) is 1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C.

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

The InChIKey is KQTQZWIXQMPYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-18(2)13-15-35-22-12-11-20(16-23(22)33-3)25-24(26(30)19-8-5-4-6-9-19)27(31)28(32)29(25)17-21-10-7-14-34-21/h4-12,14,16,18,25,30H,13,15,17H2,1-3H3.

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

1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 475.54 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4634675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).