(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C28H22ClNO3S — CID 108696626

About (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108696626) has the molecular formula C28H22ClNO3S and a molecular weight of 488.01 g/mol. Its IUPAC name is (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108696626
• Molecular Formula: C28H22ClNO3S
• Molecular Weight: 488.01 g/mol
• Exact Mass: 487.10
• IUPAC Name: (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccsc1C1/C(=C(/O)c2ccc3ccccc3c2)C(=O)C(=O)N1CCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H22ClNO3S/c1-17-13-15-34-27(17)24-23(25(31)21-9-8-19-4-2-3-5-20(19)16-21)26(32)28(33)30(24)14-12-18-6-10-22(29)11-7-18/h2-11,13,15-16,24,31H,12,14H2,1H3/b25-23-
• InChIKey: SPXZSXOMNXMPJR-BZZOAKBMSA-N
• XLogP: 6.53
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.01
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108696626) is (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is Cc1ccsc1C1/C(=C(/O)c2ccc3ccccc3c2)C(=O)C(=O)N1CCc1ccc(Cl)cc1.

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

The InChIKey is SPXZSXOMNXMPJR-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H22ClNO3S/c1-17-13-15-34-27(17)24-23(25(31)21-9-8-19-4-2-3-5-20(19)16-21)26(32)28(33)30(24)14-12-18-6-10-22(29)11-7-18/h2-11,13,15-16,24,31H,12,14H2,1H3/b25-23-.

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

(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 488.01 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).