(5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C28H27NO7 — CID 9498711

About (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

(5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 9498711) has the molecular formula C28H27NO7 and a molecular weight of 489.52 g/mol. Its IUPAC name is (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 9498711
• Molecular Formula: C28H27NO7
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.18
• IUPAC Name: (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1
• InChI: InChI=1S/C28H27NO7/c1-2-3-11-33-20-7-4-6-18(15-20)25-24(27(31)28(32)29(25)17-21-8-5-12-34-21)26(30)19-9-10-22-23(16-19)36-14-13-35-22/h4-10,12,15-16,25,30H,2-3,11,13-14,17H2,1H3/t25-/m0/s1
• InChIKey: AKIOIELHENSJLE-VWLOTQADSA-N
• XLogP: 4.85
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 9498711) is (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1.

What is the InChIKey of (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is AKIOIELHENSJLE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27NO7/c1-2-3-11-33-20-7-4-6-18(15-20)25-24(27(31)28(32)29(25)17-21-8-5-12-34-21)26(30)19-9-10-22-23(16-19)36-14-13-35-22/h4-10,12,15-16,25,30H,2-3,11,13-14,17H2,1H3/t25-/m0/s1.

What are the key properties of (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

(5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 489.52 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 9498711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).