(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C33H30N2O5 — CID 108712308

About (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108712308) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108712308
• Molecular Formula: C33H30N2O5
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.22
• IUPAC Name: (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(Oc3ccccc3)c2)c1
• InChI: InChI=1S/C33H30N2O5/c1-22(2)21-39-27-14-7-11-25(18-27)31(36)29-30(35(33(38)32(29)37)20-23-9-8-16-34-19-23)24-10-6-15-28(17-24)40-26-12-4-3-5-13-26/h3-19,22,30,36H,20-21H2,1-2H3/b31-29-
• InChIKey: ICKQASSDEPXOSR-YCNYHXFESA-N
• XLogP: 6.53
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	6.53
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 (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108712308) is (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccc(Oc3ccccc3)c2)c1.

What is the InChIKey of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is ICKQASSDEPXOSR-YCNYHXFESA-N. The full InChI is InChI=1S/C33H30N2O5/c1-22(2)21-39-27-14-7-11-25(18-27)31(36)29-30(35(33(38)32(29)37)20-23-9-8-16-34-19-23)24-10-6-15-28(17-24)40-26-12-4-3-5-13-26/h3-19,22,30,36H,20-21H2,1-2H3/b31-29-.

What are the key properties of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 534.61 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108712308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).