(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

C31H26N2O4 — CID 108668794

About (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108668794) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108668794
• Molecular Formula: C31H26N2O4
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.19
• IUPAC Name: (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(N3CCCC3)cc2)C(c2ccc(O)cc2)/C1=C(/O)c1cccc2ccccc12
• InChI: InChI=1S/C31H26N2O4/c34-24-16-10-21(11-17-24)28-27(29(35)26-9-5-7-20-6-1-2-8-25(20)26)30(36)31(37)33(28)23-14-12-22(13-15-23)32-18-3-4-19-32/h1-2,5-17,28,34-35H,3-4,18-19H2/b29-27-
• InChIKey: JDQSZFKQNUMWRW-OHYPFYFLSA-N
• XLogP: 5.77
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108668794) is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(N3CCCC3)cc2)C(c2ccc(O)cc2)/C1=C(/O)c1cccc2ccccc12.

What is the InChIKey of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is JDQSZFKQNUMWRW-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H26N2O4/c34-24-16-10-21(11-17-24)28-27(29(35)26-9-5-7-20-6-1-2-8-25(20)26)30(36)31(37)33(28)23-14-12-22(13-15-23)32-18-3-4-19-32/h1-2,5-17,28,34-35H,3-4,18-19H2/b29-27-.

What are the key properties of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 490.56 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108668794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).