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

C27H32N2O7 — CID 6133521

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

(4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6133521) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6133521
• Molecular Formula: C27H32N2O7
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.22
• IUPAC Name: (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)C1c1cccc(OC)c1OC
• InChI: InChI=1S/C27H32N2O7/c1-5-28(6-2)12-13-29-23(18-8-7-9-20(33-3)26(18)34-4)22(25(31)27(29)32)24(30)17-10-11-19-21(16-17)36-15-14-35-19/h7-11,16,23,30H,5-6,12-15H2,1-4H3/b24-22+
• InChIKey: LTSUIRCXNKOAKZ-ZNTNEXAZSA-N
• XLogP: 3.24
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	3.24
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 (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione (CID 6133521) is (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-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-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)C1c1cccc(OC)c1OC.

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

The InChIKey is LTSUIRCXNKOAKZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-5-28(6-2)12-13-29-23(18-8-7-9-20(33-3)26(18)34-4)22(25(31)27(29)32)24(30)17-10-11-19-21(16-17)36-15-14-35-19/h7-11,16,23,30H,5-6,12-15H2,1-4H3/b24-22+.

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

(4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.56 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2,3-dimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6133521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).