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

C31H33NO6 — CID 108689433

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

(4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689433) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108689433
• Molecular Formula: C31H33NO6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(OCC(C)C)c3)C2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C31H33NO6/c1-5-37-25-10-6-8-21(16-25)18-32-28(22-12-14-24(36-4)15-13-22)27(30(34)31(32)35)29(33)23-9-7-11-26(17-23)38-19-20(2)3/h6-17,20,28,33H,5,18-19H2,1-4H3/b29-27-
• InChIKey: RTHBIOPPBPBTGA-OHYPFYFLSA-N
• XLogP: 5.75
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
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)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689433) is (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc(OCC(C)C)c3)C2c2ccc(OC)cc2)c1.

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

The InChIKey is RTHBIOPPBPBTGA-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H33NO6/c1-5-37-25-10-6-8-21(16-25)18-32-28(22-12-14-24(36-4)15-13-22)27(30(34)31(32)35)29(33)23-9-7-11-26(17-23)38-19-20(2)3/h6-17,20,28,33H,5,18-19H2,1-4H3/b29-27-.

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

(4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 515.61 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(3-ethoxyphenyl)methyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).