(5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

C29H36N2O7 — CID 28821246

About (5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

(5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 28821246) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is (5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 28821246
• Molecular Formula: C29H36N2O7
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.25
• IUPAC Name: (5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC
• InChI: InChI=1S/C29H36N2O7/c1-5-30(6-2)13-14-31-26(19-9-11-21(35-7-3)23(17-19)36-8-4)25(28(33)29(31)34)27(32)20-10-12-22-24(18-20)38-16-15-37-22/h9-12,17-18,26,32H,5-8,13-16H2,1-4H3/t26-/m0/s1
• InChIKey: KOBBWOOTFKUGGM-SANMLTNESA-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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 28821246) is (5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(CC)CC)cc1OCC.

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

The InChIKey is KOBBWOOTFKUGGM-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N2O7/c1-5-30(6-2)13-14-31-26(19-9-11-21(35-7-3)23(17-19)36-8-4)25(28(33)29(31)34)27(32)20-10-12-22-24(18-20)38-16-15-37-22/h9-12,17-18,26,32H,5-8,13-16H2,1-4H3/t26-/m0/s1.

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

(5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]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 (5S)-5-(3,4-diethoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 28821246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).