[3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C25H28N2O6 — CID 108611350

About [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108611350) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108611350
• Molecular Formula: C25H28N2O6
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.19
• IUPAC Name: [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC(C)=O)c2)cc1C
• InChI: InChI=1S/C25H28N2O6/c1-15-13-18(9-10-20(15)32-5)23(29)21-22(17-7-6-8-19(14-17)33-16(2)28)27(12-11-26(3)4)25(31)24(21)30/h6-10,13-14,22,29H,11-12H2,1-5H3/b23-21+
• InChIKey: CVNAMASDPJLPME-XTQSDGFTSA-N
• XLogP: 2.91
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	2.91
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The IUPAC name of [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108611350) is [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

What is the SMILES notation for [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The canonical SMILES for [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC(C)=O)c2)cc1C.

What is the InChIKey of [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The InChIKey is CVNAMASDPJLPME-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-15-13-18(9-10-20(15)32-5)23(29)21-22(17-7-6-8-19(14-17)33-16(2)28)27(12-11-26(3)4)25(31)24(21)30/h6-10,13-14,22,29H,11-12H2,1-5H3/b23-21+.

What are the key properties of [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

[3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 452.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108611350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).