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

C33H30N2O6 — CID 98376858

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

(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98376858) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98376858
• Molecular Formula: C33H30N2O6
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.21
• IUPAC Name: (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2Cc2ccncc2)cc1OC
• InChI: InChI=1S/C33H30N2O6/c1-21-5-4-6-23(17-21)20-41-26-10-7-24(8-11-26)31(36)29-30(25-9-12-27(39-2)28(18-25)40-3)35(33(38)32(29)37)19-22-13-15-34-16-14-22/h4-18,30,36H,19-20H2,1-3H3/b31-29+/t30-/m1/s1
• InChIKey: VQQXHWFNPXKHCX-VEZPTTSMSA-N
• XLogP: 5.61
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• 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	5.61
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 (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 98376858) is (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2Cc2ccncc2)cc1OC.

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

The InChIKey is VQQXHWFNPXKHCX-VEZPTTSMSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-21-5-4-6-23(17-21)20-41-26-10-7-24(8-11-26)31(36)29-30(25-9-12-27(39-2)28(18-25)40-3)35(33(38)32(29)37)19-22-13-15-34-16-14-22/h4-18,30,36H,19-20H2,1-3H3/b31-29+/t30-/m1/s1.

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

(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 550.61 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98376858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).