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

C29H28ClNO6 — CID 108701155

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

(4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108701155) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 108701155
• Molecular Formula: C29H28ClNO6
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.16
• IUPAC Name: (4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccc(OC)c(OC)c2)cc1C
• InChI: InChI=1S/C29H28ClNO6/c1-6-37-22-11-9-19(13-17(22)3)27(32)25-26(18-8-12-23(35-4)24(14-18)36-5)31(29(34)28(25)33)21-15-20(30)10-7-16(21)2/h7-15,26,32H,6H2,1-5H3/b27-25+
• InChIKey: RTMONHIGXIBRBS-IMVLJIQESA-N
• XLogP: 6.00
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.00
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 (4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108701155) is (4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccc(OC)c(OC)c2)cc1C.

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

The InChIKey is RTMONHIGXIBRBS-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-6-37-22-11-9-19(13-17(22)3)27(32)25-26(18-8-12-23(35-4)24(14-18)36-5)31(29(34)28(25)33)21-15-20(30)10-7-16(21)2/h7-15,26,32H,6H2,1-5H3/b27-25+.

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

(4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 522.00 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108701155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).