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

C27H27NO6 — CID 108647798

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

(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108647798) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108647798
• Molecular Formula: C27H27NO6
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.18
• IUPAC Name: (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C27H27NO6/c1-2-3-4-14-33-21-12-10-18(11-13-21)25(30)23-24(19-7-5-8-20(29)16-19)28(27(32)26(23)31)17-22-9-6-15-34-22/h5-13,15-16,24,29-30H,2-4,14,17H2,1H3/b25-23-
• InChIKey: CGPLFOSIDMSDTB-BZZOAKBMSA-N
• XLogP: 5.18
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
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 (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108647798) is (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccco3)C2c2cccc(O)c2)cc1.

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

The InChIKey is CGPLFOSIDMSDTB-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO6/c1-2-3-4-14-33-21-12-10-18(11-13-21)25(30)23-24(19-7-5-8-20(29)16-19)28(27(32)26(23)31)17-22-9-6-15-34-22/h5-13,15-16,24,29-30H,2-4,14,17H2,1H3/b25-23-.

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

(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 461.51 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108647798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).