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

C31H32N2O6 — CID 5143151

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

methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 5143151) 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-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 5143151
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1
• InChI: InChI=1S/C31H32N2O6/c1-20-6-5-7-21(18-20)19-39-25-14-12-23(13-15-25)28(34)26-27(22-8-10-24(11-9-22)31(37)38-4)33(17-16-32(2)3)30(36)29(26)35/h5-15,18,27,34H,16-17,19H2,1-4H3
• InChIKey: HYAAEKHBIQXJIB-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-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 5143151) is methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(3-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-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1.

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

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

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

methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(3-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-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 5143151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).