4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione

C29H26N4O5 — CID 66847834

About 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione

4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione (PubChem CID 66847834) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 66847834
• Molecular Formula: C29H26N4O5
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.19
• IUPAC Name: 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)C2c2ccc(Oc3cc(C)on3)cc2)nn1
• InChI: InChI=1S/C29H26N4O5/c1-16(2)19-6-8-21(9-7-19)27(34)25-26(33(29(36)28(25)35)23-14-5-17(3)30-31-23)20-10-12-22(13-11-20)37-24-15-18(4)38-32-24/h5-16,26,34H,1-4H3
• InChIKey: CQNNRMODZMGVCC-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 118.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione (CID 66847834) is 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)C2c2ccc(Oc3cc(C)on3)cc2)nn1.

What is the InChIKey of 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione?

The InChIKey is CQNNRMODZMGVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-16(2)19-6-8-21(9-7-19)27(34)25-26(33(29(36)28(25)35)23-14-5-17(3)30-31-23)20-10-12-22(13-11-20)37-24-15-18(4)38-32-24/h5-16,26,34H,1-4H3.

What are the key properties of 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione?

4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione has a molecular weight of 510.55 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-5-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]phenyl]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 66847834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).