(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C28H27NO4 — CID 108636942

About (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108636942) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108636942
• Molecular Formula: C28H27NO4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.19
• IUPAC Name: (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2C2CCCC2)c1
• InChI: InChI=1S/C28H27NO4/c1-2-33-23-13-7-10-20(17-23)25-24(27(31)28(32)29(25)22-11-5-6-12-22)26(30)21-15-14-18-8-3-4-9-19(18)16-21/h3-4,7-10,13-17,22,25,30H,2,5-6,11-12H2,1H3/b26-24-
• InChIKey: DRIKUFZJHCVXOG-LCUIJRPUSA-N
• XLogP: 5.60
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.60
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-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108636942) is (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2C2CCCC2)c1.

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

The InChIKey is DRIKUFZJHCVXOG-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27NO4/c1-2-33-23-13-7-10-20(17-23)25-24(27(31)28(32)29(25)22-11-5-6-12-22)26(30)21-15-14-18-8-3-4-9-19(18)16-21/h3-4,7-10,13-17,22,25,30H,2,5-6,11-12H2,1H3/b26-24-.

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

(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 441.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108636942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).