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

C33H31NO5 — CID 108677344

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

(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677344) has the molecular formula C33H31NO5 and a molecular weight of 521.61 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• PubChem CID: 108677344
• Molecular Formula: C33H31NO5
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.22
• IUPAC Name: (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C2c2cccc3ccccc23)cc1
• InChI: InChI=1S/C33H31NO5/c1-20(2)19-39-28-17-12-23(18-21(28)3)31(35)29-30(27-11-7-9-22-8-5-6-10-26(22)27)34(33(37)32(29)36)24-13-15-25(38-4)16-14-24/h5-18,20,30,35H,19H2,1-4H3/b31-29-
• InChIKey: MHPAHRMNKBMUNY-YCNYHXFESA-N
• XLogP: 6.82
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677344) is (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C2c2cccc3ccccc23)cc1.

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

The InChIKey is MHPAHRMNKBMUNY-YCNYHXFESA-N. The full InChI is InChI=1S/C33H31NO5/c1-20(2)19-39-28-17-12-23(18-21(28)3)31(35)29-30(27-11-7-9-22-8-5-6-10-26(22)27)34(33(37)32(29)36)24-13-15-25(38-4)16-14-24/h5-18,20,30,35H,19H2,1-4H3/b31-29-.

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

(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 521.61 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).