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

C29H36N2O7 — CID 27350439

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 27350439) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 27350439
• Molecular Formula: C29H36N2O7
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.25
• IUPAC Name: (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC
• InChI: InChI=1S/C29H36N2O7/c1-5-6-7-14-36-21-10-8-19(17-23(21)35-4)26-25(28(33)29(34)31(26)13-12-30(2)3)27(32)20-9-11-22-24(18-20)38-16-15-37-22/h8-11,17-18,26,32H,5-7,12-16H2,1-4H3/t26-/m1/s1
• InChIKey: MNBSSZYLHDJCFP-AREMUKBSSA-N
• XLogP: 4.02
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 27350439) is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OC.

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

The InChIKey is MNBSSZYLHDJCFP-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-5-6-7-14-36-21-10-8-19(17-23(21)35-4)26-25(28(33)29(34)31(26)13-12-30(2)3)27(32)20-9-11-22-24(18-20)38-16-15-37-22/h8-11,17-18,26,32H,5-7,12-16H2,1-4H3/t26-/m1/s1.

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

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 524.61 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27350439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).