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

C29H29NO7 — CID 41078581

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41078581) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 41078581
• Molecular Formula: C29H29NO7
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.19
• IUPAC Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1
• InChI: InChI=1S/C29H29NO7/c1-2-3-4-12-34-21-8-5-7-19(16-21)26-25(28(32)29(33)30(26)18-22-9-6-13-35-22)27(31)20-10-11-23-24(17-20)37-15-14-36-23/h5-11,13,16-17,26,31H,2-4,12,14-15,18H2,1H3/t26-/m1/s1
• InChIKey: WSUFLLUCPSADPD-AREMUKBSSA-N
• XLogP: 5.24
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	5.24
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 (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 41078581) is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)c1.

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

The InChIKey is WSUFLLUCPSADPD-AREMUKBSSA-N. The full InChI is InChI=1S/C29H29NO7/c1-2-3-4-12-34-21-8-5-7-19(16-21)26-25(28(32)29(33)30(26)18-22-9-6-13-35-22)27(31)20-10-11-23-24(17-20)37-15-14-36-23/h5-11,13,16-17,26,31H,2-4,12,14-15,18H2,1H3/t26-/m1/s1.

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 503.55 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41078581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).