(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione

C31H33NO6 — CID 108709133

About (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione

(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108709133) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 108709133
• Molecular Formula: C31H33NO6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
• SMILES: CC(C)COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C31H33NO6/c1-19(2)18-37-25-14-8-21(9-15-25)17-32-28(22-10-12-24(33)13-11-22)27(30(35)31(32)36)29(34)23-6-5-7-26(16-23)38-20(3)4/h5-16,19-20,28,33-34H,17-18H2,1-4H3/b29-27-
• InChIKey: UCUIGJBLFKCIDW-OHYPFYFLSA-N
• XLogP: 5.84
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione (CID 108709133) is (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione is CC(C)COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2ccc(O)cc2)cc1.

What is the InChIKey of (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?

The InChIKey is UCUIGJBLFKCIDW-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H33NO6/c1-19(2)18-37-25-14-8-21(9-15-25)17-32-28(22-10-12-24(33)13-11-22)27(30(35)31(32)36)29(34)23-6-5-7-26(16-23)38-20(3)4/h5-16,19-20,28,33-34H,17-18H2,1-4H3/b29-27-.

What are the key properties of (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?

(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 515.61 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108709133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).