(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C29H28ClNO6 — CID 108681534

About (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108681534) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108681534
• Molecular Formula: C29H28ClNO6
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.16
• IUPAC Name: (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCC(C)C)cc3)C2c2cccc(O)c2)ccc1Cl
• InChI: InChI=1S/C29H28ClNO6/c1-4-36-24-15-19(8-13-23(24)30)27(33)25-26(18-6-5-7-21(32)14-18)31(29(35)28(25)34)20-9-11-22(12-10-20)37-16-17(2)3/h5-15,17,26,32-33H,4,16H2,1-3H3/b27-25-
• InChIKey: LARFPFYGTIFXME-RFBIWTDZSA-N
• XLogP: 6.11
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.11
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)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108681534) is (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OCC(C)C)cc3)C2c2cccc(O)c2)ccc1Cl.

What is the InChIKey of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is LARFPFYGTIFXME-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-4-36-24-15-19(8-13-23(24)30)27(33)25-26(18-6-5-7-21(32)14-18)31(29(35)28(25)34)20-9-11-22(12-10-20)37-16-17(2)3/h5-15,17,26,32-33H,4,16H2,1-3H3/b27-25-.

What are the key properties of (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 522.00 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108681534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).