(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride

C26H33ClN2O6 — CID 163330122

About (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride (PubChem CID 163330122) has the molecular formula C26H33ClN2O6 and a molecular weight of 505.01 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride.

Molecular Properties

• Compound Name: (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
• PubChem CID: 163330122
• Molecular Formula: C26H33ClN2O6
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.20
• IUPAC Name: (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1cc(OC)c(OC)c(OC)c1.Cl
• InChI: InChI=1S/C26H32N2O6.ClH/c1-6-27(7-2)13-14-28-22(18-15-19(32-3)25(34-5)20(16-18)33-4)21(24(30)26(28)31)23(29)17-11-9-8-10-12-17;/h8-12,15-16,22,29H,6-7,13-14H2,1-5H3;1H/b23-21+
• InChIKey: CBTBXTRVTUHORP-FKWCIMQXSA-N
• XLogP: 3.90
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
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-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride (CID 163330122) is (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride.

What is the SMILES notation for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1cc(OC)c(OC)c(OC)c1.Cl.

What is the InChIKey of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

The InChIKey is CBTBXTRVTUHORP-FKWCIMQXSA-N. The full InChI is InChI=1S/C26H32N2O6.ClH/c1-6-27(7-2)13-14-28-22(18-15-19(32-3)25(34-5)20(16-18)33-4)21(24(30)26(28)31)23(29)17-11-9-8-10-12-17;/h8-12,15-16,22,29H,6-7,13-14H2,1-5H3;1H/b23-21+;.

What are the key properties of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride has a molecular weight of 505.01 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione;hydrochloride is sourced from PubChem (CID 163330122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).