(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

C30H28N4O5 — CID 108711438

About (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 108711438) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108711438
• Molecular Formula: C30H28N4O5
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.21
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C30H28N4O5/c1-3-33(4-2)20-12-9-18(10-13-20)26-25(27(35)19-11-14-23-24(17-19)39-16-15-38-23)28(36)29(37)34(26)30-31-21-7-5-6-8-22(21)32-30/h5-14,17,26,35H,3-4,15-16H2,1-2H3,(H,31,32)/b27-25+
• InChIKey: LYTBAADLCLMDHF-IMVLJIQESA-N
• XLogP: 4.81
• TPSA: 107.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 108711438) is (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The InChIKey is LYTBAADLCLMDHF-IMVLJIQESA-N. The full InChI is InChI=1S/C30H28N4O5/c1-3-33(4-2)20-12-9-18(10-13-20)26-25(27(35)19-11-14-23-24(17-19)39-16-15-38-23)28(36)29(37)34(26)30-31-21-7-5-6-8-22(21)32-30/h5-14,17,26,35H,3-4,15-16H2,1-2H3,(H,31,32)/b27-25+.

What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 524.58 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).