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

C32H28ClNO4 — CID 108677518

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

(4Z)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677518) has the molecular formula C32H28ClNO4 and a molecular weight of 526.03 g/mol. Its IUPAC name is (4Z)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 108677518
• Molecular Formula: C32H28ClNO4
• Molecular Weight: 526.03 g/mol
• Exact Mass: 525.17
• IUPAC Name: (4Z)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cccc3ccccc23)ccc1OCC(C)C
• InChI: InChI=1S/C32H28ClNO4/c1-19(2)18-38-27-15-14-22(16-20(27)3)30(35)28-29(26-13-6-9-21-8-4-5-12-25(21)26)34(32(37)31(28)36)24-11-7-10-23(33)17-24/h4-17,19,29,35H,18H2,1-3H3/b30-28-
• InChIKey: VUGVHCGWMROHRE-HYOGKJQXSA-N
• XLogP: 7.46
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.03
LogP ≤ 5	7.46
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-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677518) is (4Z)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2cccc3ccccc23)ccc1OCC(C)C.

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

The InChIKey is VUGVHCGWMROHRE-HYOGKJQXSA-N. The full InChI is InChI=1S/C32H28ClNO4/c1-19(2)18-38-27-15-14-22(16-20(27)3)30(35)28-29(26-13-6-9-21-8-4-5-12-25(21)26)34(32(37)31(28)36)24-11-7-10-23(33)17-24/h4-17,19,29,35H,18H2,1-3H3/b30-28-.

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

(4Z)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 526.03 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).