(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C27H20N2O4 — CID 108626619

About (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108626619) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108626619
• Molecular Formula: C27H20N2O4
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.14
• IUPAC Name: (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(O)c(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccccn2)c1
• InChI: InChI=1S/C27H20N2O4/c1-16-12-13-22(30)21(15-16)29-24(20-11-4-5-14-28-20)23(26(32)27(29)33)25(31)19-10-6-8-17-7-2-3-9-18(17)19/h2-15,24,30-31H,1H3/b25-23-
• InChIKey: BUQVGUYVXGRWPU-BZZOAKBMSA-N
• XLogP: 4.88
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108626619) is (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1ccc(O)c(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccccn2)c1.

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

The InChIKey is BUQVGUYVXGRWPU-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H20N2O4/c1-16-12-13-22(30)21(15-16)29-24(20-11-4-5-14-28-20)23(26(32)27(29)33)25(31)19-10-6-8-17-7-2-3-9-18(17)19/h2-15,24,30-31H,1H3/b25-23-.

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

(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 436.47 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108626619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).