(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

C31H26N2O5 — CID 108724390

About (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724390) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724390
• Molecular Formula: C31H26N2O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.18
• IUPAC Name: (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Oc4cccc(C)c4)cc3)C2c2cccnc2)c(C)c1
• InChI: InChI=1S/C31H26N2O5/c1-19-6-4-8-25(16-19)38-23-11-9-22(10-12-23)33-28(21-7-5-15-32-18-21)27(30(35)31(33)36)29(34)26-14-13-24(37-3)17-20(26)2/h4-18,28,34H,1-3H3/b29-27-
• InChIKey: XRYWJACVSASUOH-OHYPFYFLSA-N
• XLogP: 6.13
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	6.13
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-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724390) is (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Oc4cccc(C)c4)cc3)C2c2cccnc2)c(C)c1.

What is the InChIKey of (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is XRYWJACVSASUOH-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-19-6-4-8-25(16-19)38-23-11-9-22(10-12-23)33-28(21-7-5-15-32-18-21)27(30(35)31(33)36)29(34)26-14-13-24(37-3)17-20(26)2/h4-18,28,34H,1-3H3/b29-27-.

What are the key properties of (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 506.56 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-[4-(3-methylphenoxy)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).