(4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C31H32ClNO6 — CID 108715899

About (4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108715899) has the molecular formula C31H32ClNO6 and a molecular weight of 550.05 g/mol. Its IUPAC name is (4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 108715899
• Molecular Formula: C31H32ClNO6
• Molecular Weight: 550.05 g/mol
• Exact Mass: 549.19
• IUPAC Name: (4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(OCC)c(C(C)C)c3)C(=O)C(=O)N2c2cccc(Cl)c2C)ccc1O
• InChI: InChI=1S/C31H32ClNO6/c1-6-38-25-14-12-20(15-21(25)17(3)4)29(35)27-28(19-11-13-24(34)26(16-19)39-7-2)33(31(37)30(27)36)23-10-8-9-22(32)18(23)5/h8-17,28,34-35H,6-7H2,1-5H3/b29-27+
• InChIKey: WWWVXQPQOPXESJ-ORIPQNMZSA-N
• XLogP: 6.90
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.05
LogP ≤ 5	6.90
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)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108715899) is (4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(OCC)c(C(C)C)c3)C(=O)C(=O)N2c2cccc(Cl)c2C)ccc1O.

What is the InChIKey of (4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is WWWVXQPQOPXESJ-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H32ClNO6/c1-6-38-25-14-12-20(15-21(25)17(3)4)29(35)27-28(19-11-13-24(34)26(16-19)39-7-2)33(31(37)30(27)36)23-10-8-9-22(32)18(23)5/h8-17,28,34-35H,6-7H2,1-5H3/b29-27+.

What are the key properties of (4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

(4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 550.05 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108715899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).