(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione

C27H27NO3 — CID 108643965

About (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108643965) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione
• PubChem CID: 108643965
• Molecular Formula: C27H27NO3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.20
• IUPAC Name: (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione
• SMILES: CCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H27NO3/c1-4-16-28-24(20-14-12-18(13-15-20)17(2)3)23(26(30)27(28)31)25(29)22-11-7-9-19-8-5-6-10-21(19)22/h5-15,17,24,29H,4,16H2,1-3H3/b25-23-
• InChIKey: XWRCVNCYGXEGBG-BZZOAKBMSA-N
• XLogP: 5.79
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione (CID 108643965) is (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1ccc(C(C)C)cc1.

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

The InChIKey is XWRCVNCYGXEGBG-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H27NO3/c1-4-16-28-24(20-14-12-18(13-15-20)17(2)3)23(26(30)27(28)31)25(29)22-11-7-9-19-8-5-6-10-21(19)22/h5-15,17,24,29H,4,16H2,1-3H3/b25-23-.

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

(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 413.52 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108643965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).