(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione

C29H37NO6 — CID 108585520

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

(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108585520) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione
• PubChem CID: 108585520
• Molecular Formula: C29H37NO6
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.26
• IUPAC Name: (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione
• SMILES: CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C1c1ccc(O)c(OCC)c1
• InChI: InChI=1S/C29H37NO6/c1-6-8-9-14-30-26(20-10-12-22(31)24(16-20)35-7-2)25(28(33)29(30)34)27(32)21-11-13-23(19(5)15-21)36-17-18(3)4/h10-13,15-16,18,26,31-32H,6-9,14,17H2,1-5H3/b27-25-
• InChIKey: OTLBULWBZAOWPB-RFBIWTDZSA-N
• XLogP: 5.75
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	5.75
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': 'Aliphatic_long_chain', '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-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione (CID 108585520) is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCC(C)C)c(C)c2)C1c1ccc(O)c(OCC)c1.

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

The InChIKey is OTLBULWBZAOWPB-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H37NO6/c1-6-8-9-14-30-26(20-10-12-22(31)24(16-20)35-7-2)25(28(33)29(30)34)27(32)21-11-13-23(19(5)15-21)36-17-18(3)4/h10-13,15-16,18,26,31-32H,6-9,14,17H2,1-5H3/b27-25-.

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

(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 495.62 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108585520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).