methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate

C33H28N2O6 — CID 6157589

About methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate

methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate (PubChem CID 6157589) has the molecular formula C33H28N2O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
• PubChem CID: 6157589
• Molecular Formula: C33H28N2O6
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.19
• IUPAC Name: methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C33H28N2O6/c1-21-6-3-4-8-26(21)20-41-27-15-13-24(14-16-27)30(36)28-29(23-9-11-25(12-10-23)33(39)40-2)35(32(38)31(28)37)19-22-7-5-17-34-18-22/h3-18,29,36H,19-20H2,1-2H3/b30-28+
• InChIKey: VSIZTZYZJJHZEO-SJCQXOIGSA-N
• XLogP: 5.38
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.38
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-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate (CID 6157589) is methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1.

What is the InChIKey of methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate?

The InChIKey is VSIZTZYZJJHZEO-SJCQXOIGSA-N. The full InChI is InChI=1S/C33H28N2O6/c1-21-6-3-4-8-26(21)20-41-27-15-13-24(14-16-27)30(36)28-29(23-9-11-25(12-10-23)33(39)40-2)35(32(38)31(28)37)19-22-7-5-17-34-18-22/h3-18,29,36H,19-20H2,1-2H3/b30-28+.

What are the key properties of methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate?

methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate has a molecular weight of 548.60 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3E)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6157589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).