(4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

C31H26ClNO4 — CID 108677378

About (4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677378) has the molecular formula C31H26ClNO4 and a molecular weight of 512.01 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 108677378
• Molecular Formula: C31H26ClNO4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.16
• IUPAC Name: (4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cccc3ccccc23)c1
• InChI: InChI=1S/C31H26ClNO4/c1-19(2)18-37-24-10-5-9-21(17-24)29(34)27-28(26-12-6-8-20-7-3-4-11-25(20)26)33(31(36)30(27)35)23-15-13-22(32)14-16-23/h3-17,19,28,34H,18H2,1-2H3/b29-27-
• InChIKey: CMTRKDXRGGUKJT-OHYPFYFLSA-N
• XLogP: 7.15
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	7.15
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-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677378) is (4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cccc3ccccc23)c1.

What is the InChIKey of (4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The InChIKey is CMTRKDXRGGUKJT-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H26ClNO4/c1-19(2)18-37-24-10-5-9-21(17-24)29(34)27-28(26-12-6-8-20-7-3-4-11-25(20)26)33(31(36)30(27)35)23-15-13-22(32)14-16-23/h3-17,19,28,34H,18H2,1-2H3/b29-27-.

What are the key properties of (4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?

(4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 512.01 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).