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

C29H28ClNO7 — CID 108700565

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108700565) has the molecular formula C29H28ClNO7 and a molecular weight of 538.00 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108700565
• Molecular Formula: C29H28ClNO7
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.16
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C29H28ClNO7/c1-6-38-19-9-7-8-18(15-19)31-25(17-10-11-22(35-3)23(14-17)36-4)24(27(33)29(31)34)26(32)20-12-16(2)13-21(30)28(20)37-5/h7-15,25,32H,6H2,1-5H3/b26-24+
• InChIKey: IESBOWZWCHAZED-SHHOIMCASA-N
• XLogP: 5.70
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108700565) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(OC)c(OC)c2)c1.

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

The InChIKey is IESBOWZWCHAZED-SHHOIMCASA-N. The full InChI is InChI=1S/C29H28ClNO7/c1-6-38-19-9-7-8-18(15-19)31-25(17-10-11-22(35-3)23(14-17)36-4)24(27(33)29(31)34)26(32)20-12-16(2)13-21(30)28(20)37-5/h7-15,25,32H,6H2,1-5H3/b26-24+.

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 538.00 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108700565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).