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

C29H30N2O5 — CID 6268356

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

(4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 6268356) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 6268356
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)C1c1cccc2ccccc12
• InChI: InChI=1S/C29H30N2O5/c1-3-30(4-2)14-15-31-26(22-11-7-9-19-8-5-6-10-21(19)22)25(28(33)29(31)34)27(32)20-12-13-23-24(18-20)36-17-16-35-23/h5-13,18,26,32H,3-4,14-17H2,1-2H3/b27-25+
• InChIKey: RBYSWPJKYVQWDN-IMVLJIQESA-N
• XLogP: 4.37
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	4.37
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 (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 6268356) is (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)C1c1cccc2ccccc12.

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

The InChIKey is RBYSWPJKYVQWDN-IMVLJIQESA-N. The full InChI is InChI=1S/C29H30N2O5/c1-3-30(4-2)14-15-31-26(22-11-7-9-19-8-5-6-10-21(19)22)25(28(33)29(31)34)27(32)20-12-13-23-24(18-20)36-17-16-35-23/h5-13,18,26,32H,3-4,14-17H2,1-2H3/b27-25+.

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

(4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 486.57 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6268356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).