(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione

C30H30ClNO6 — CID 108707743

About (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108707743) has the molecular formula C30H30ClNO6 and a molecular weight of 536.02 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 108707743
• Molecular Formula: C30H30ClNO6
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.18
• IUPAC Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC(C)(C)C)C2c2ccc(O)cc2)c1
• InChI: InChI=1S/C30H30ClNO6/c1-5-37-21-14-15-23(31)22(16-21)27(34)25-26(18-10-12-20(33)13-11-18)32(29(36)28(25)35)17-19-8-6-7-9-24(19)38-30(2,3)4/h6-16,26,33-34H,5,17H2,1-4H3/b27-25+
• InChIKey: VEXJKYXAEQHRDX-IMVLJIQESA-N
• XLogP: 6.24
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	6.24
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 (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione (CID 108707743) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC(C)(C)C)C2c2ccc(O)cc2)c1.

What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

The InChIKey is VEXJKYXAEQHRDX-IMVLJIQESA-N. The full InChI is InChI=1S/C30H30ClNO6/c1-5-37-21-14-15-23(31)22(16-21)27(34)25-26(18-10-12-20(33)13-11-18)32(29(36)28(25)35)17-19-8-6-7-9-24(19)38-30(2,3)4/h6-16,26,33-34H,5,17H2,1-4H3/b27-25+.

What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 536.02 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108707743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).