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

C31H32N2O6 — CID 3715193

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

methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 3715193) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 3715193
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN(C)C)cc1
• InChI: InChI=1S/C31H32N2O6/c1-20-7-5-6-8-24(20)19-39-25-15-13-22(14-16-25)28(34)26-27(21-9-11-23(12-10-21)31(37)38-4)33(18-17-32(2)3)30(36)29(26)35/h5-16,27,34H,17-19H2,1-4H3
• InChIKey: WBIQIKUKJJAXHD-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.34
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 methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 3715193) is methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN(C)C)cc1.

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

The InChIKey is WBIQIKUKJJAXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-20-7-5-6-8-24(20)19-39-25-15-13-22(14-16-25)28(34)26-27(21-9-11-23(12-10-21)31(37)38-4)33(18-17-32(2)3)30(36)29(26)35/h5-16,27,34H,17-19H2,1-4H3.

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

methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 528.61 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3715193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).