5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C33H30N2O6 — CID 4699063

About 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4699063) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 4699063
• Molecular Formula: C33H30N2O6
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.21
• IUPAC Name: 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2Cc2ccncc2)ccc1O
• InChI: InChI=1S/C33H30N2O6/c1-3-40-28-18-24(10-13-27(28)36)30-29(32(38)33(39)35(30)19-22-14-16-34-17-15-22)31(37)23-8-11-26(12-9-23)41-20-25-7-5-4-6-21(25)2/h4-18,30,36-37H,3,19-20H2,1-2H3
• InChIKey: ORUVFDCOMPZSGK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
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 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 4699063) is 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2Cc2ccncc2)ccc1O.

What is the InChIKey of 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

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

What are the key properties of 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 550.61 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4699063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).