(4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione

C31H32N2O4 — CID 108711064

About (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108711064) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108711064
• Molecular Formula: C31H32N2O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.24
• IUPAC Name: (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCO4)C(=O)C(=O)N2c2ccc(C)cc2C)cc1
• InChI: InChI=1S/C31H32N2O4/c1-5-32(6-2)24-11-8-21(9-12-24)28-27(29(34)23-10-14-26-22(18-23)15-16-37-26)30(35)31(36)33(28)25-13-7-19(3)17-20(25)4/h7-14,17-18,28,34H,5-6,15-16H2,1-4H3/b29-27-
• InChIKey: NNOYUCLWBHSOBM-OHYPFYFLSA-N
• XLogP: 5.71
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione (CID 108711064) is (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCO4)C(=O)C(=O)N2c2ccc(C)cc2C)cc1.

What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione?

The InChIKey is NNOYUCLWBHSOBM-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-5-32(6-2)24-11-8-21(9-12-24)28-27(29(34)23-10-14-26-22(18-23)15-16-37-26)30(35)31(36)33(28)25-13-7-19(3)17-20(25)4/h7-14,17-18,28,34H,5-6,15-16H2,1-4H3/b29-27-.

What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione?

(4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.61 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).