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

C25H27ClN2O5 — CID 2944794

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

5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 2944794) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 2944794
• Molecular Formula: C25H27ClN2O5
• Molecular Weight: 470.95 g/mol
• Exact Mass: 470.16
• IUPAC Name: 5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)C1c1cccc(Cl)c1
• InChI: InChI=1S/C25H27ClN2O5/c1-3-27(4-2)10-11-28-22(16-6-5-7-18(26)14-16)21(24(30)25(28)31)23(29)17-8-9-19-20(15-17)33-13-12-32-19/h5-9,14-15,22,29H,3-4,10-13H2,1-2H3
• InChIKey: IQEOYILOQWHDRH-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.95
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 2944794) is 5-(3-chlorophenyl)-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 5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)C1c1cccc(Cl)c1.

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

The InChIKey is IQEOYILOQWHDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c1-3-27(4-2)10-11-28-22(16-6-5-7-18(26)14-16)21(24(30)25(28)31)23(29)17-8-9-19-20(15-17)33-13-12-32-19/h5-9,14-15,22,29H,3-4,10-13H2,1-2H3.

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

5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 470.95 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 2944794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).