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

C29H36N2O6 — CID 28852535

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

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28852535) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 28852535
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1
• InChI: InChI=1S/C29H36N2O6/c1-4-5-6-15-35-22-10-7-9-20(18-22)26-25(28(33)29(34)31(26)14-8-13-30(2)3)27(32)21-11-12-23-24(19-21)37-17-16-36-23/h7,9-12,18-19,26,32H,4-6,8,13-17H2,1-3H3/t26-/m0/s1
• InChIKey: ILVUFLMGZFCDDL-SANMLTNESA-N
• XLogP: 4.40
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.40
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)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 28852535) is (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c1.

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

The InChIKey is ILVUFLMGZFCDDL-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N2O6/c1-4-5-6-15-35-22-10-7-9-20(18-22)26-25(28(33)29(34)31(26)14-8-13-30(2)3)27(32)21-11-12-23-24(19-21)37-17-16-36-23/h7,9-12,18-19,26,32H,4-6,8,13-17H2,1-3H3/t26-/m0/s1.

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

(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 508.62 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28852535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).