[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate

C33H30N2O6 — CID 4918407

About [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate

[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate (PubChem CID 4918407) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate.

Molecular Properties

• Compound Name: [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
• PubChem CID: 4918407
• Molecular Formula: C33H30N2O6
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.21
• IUPAC Name: [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
• SMILES: CCOc1cc(C2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2Cc2cc[nH+]cc2)ccc1O
• InChI: InChI=1S/C33H30N2O6/c1-3-40-28-18-25(9-12-27(28)36)30-29(32(38)33(39)35(30)19-22-13-15-34-16-14-22)31(37)24-7-10-26(11-8-24)41-20-23-6-4-5-21(2)17-23/h4-18,30,36-37H,3,19-20H2,1-2H3
• InChIKey: YDGOORKFIPSNLR-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 113.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?

The IUPAC name of [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate (CID 4918407) is [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate.

What is the SMILES notation for [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?

The canonical SMILES for [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate is CCOc1cc(C2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2Cc2cc[nH+]cc2)ccc1O.

What is the InChIKey of [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?

The InChIKey is YDGOORKFIPSNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-3-40-28-18-25(9-12-27(28)36)30-29(32(38)33(39)35(30)19-22-13-15-34-16-14-22)31(37)24-7-10-26(11-8-24)41-20-23-6-4-5-21(2)17-23/h4-18,30,36-37H,3,19-20H2,1-2H3.

What are the key properties of [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?

[2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate has a molecular weight of 550.61 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate is sourced from PubChem (CID 4918407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).