(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C31H27NO5 — CID 108671402

About (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108671402) has the molecular formula C31H27NO5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108671402
• Molecular Formula: C31H27NO5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.19
• IUPAC Name: (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2cccc(OC(C)C)c2)cc1
• InChI: InChI=1S/C31H27NO5/c1-19(2)37-24-11-6-10-21(18-24)28-27(29(33)26-13-7-9-20-8-4-5-12-25(20)26)30(34)31(35)32(28)22-14-16-23(36-3)17-15-22/h4-19,28,33H,1-3H3/b29-27-
• InChIKey: PVWDQDUIUZXFKV-OHYPFYFLSA-N
• XLogP: 6.26
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
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)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108671402) is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2cccc(OC(C)C)c2)cc1.

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

The InChIKey is PVWDQDUIUZXFKV-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H27NO5/c1-19(2)37-24-11-6-10-21(18-24)28-27(29(33)26-13-7-9-20-8-4-5-12-25(20)26)30(34)31(35)32(28)22-14-16-23(36-3)17-15-22/h4-19,28,33H,1-3H3/b29-27-.

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

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 493.56 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108671402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).