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

C30H30ClNO7 — CID 108715656

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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108715656) has the molecular formula C30H30ClNO7 and a molecular weight of 552.02 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108715656
• Molecular Formula: C30H30ClNO7
• Molecular Weight: 552.02 g/mol
• Exact Mass: 551.17
• IUPAC Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2c2ccc(C(C)C)cc2)ccc1O
• InChI: InChI=1S/C30H30ClNO7/c1-6-39-25-13-18(9-12-22(25)33)27-26(28(34)20-14-24(38-5)21(31)15-23(20)37-4)29(35)30(36)32(27)19-10-7-17(8-11-19)16(2)3/h7-16,27,33-34H,6H2,1-5H3/b28-26+
• InChIKey: PESRPYLHNAGABP-BYCLXTJYSA-N
• XLogP: 6.21
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.02
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
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-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108715656) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2c2ccc(C(C)C)cc2)ccc1O.

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

The InChIKey is PESRPYLHNAGABP-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H30ClNO7/c1-6-39-25-13-18(9-12-22(25)33)27-26(28(34)20-14-24(38-5)21(31)15-23(20)37-4)29(35)30(36)32(27)19-10-7-17(8-11-19)16(2)3/h7-16,27,33-34H,6H2,1-5H3/b28-26+.

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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 552.02 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).