(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C30H33NO6 — CID 6306521

About (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6306521) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6306521
• Molecular Formula: C30H33NO6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.23
• IUPAC Name: (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C30H33NO6/c1-3-5-6-18-36-24-13-9-21(10-14-24)27-26(28(32)22-11-15-23(16-12-22)35-17-4-2)29(33)30(34)31(27)20-25-8-7-19-37-25/h7-16,19,27,32H,3-6,17-18,20H2,1-2H3/b28-26+
• InChIKey: ARVUHTZZHWZLKL-BYCLXTJYSA-N
• XLogP: 6.26
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	6.26
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': 'Aliphatic_long_chain', '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 (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6306521) is (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2Cc2ccco2)cc1.

What is the InChIKey of (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ARVUHTZZHWZLKL-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-3-5-6-18-36-24-13-9-21(10-14-24)27-26(28(32)22-11-15-23(16-12-22)35-17-4-2)29(33)30(34)31(27)20-25-8-7-19-37-25/h7-16,19,27,32H,3-6,17-18,20H2,1-2H3/b28-26+.

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

(4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 503.60 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6306521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).