(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

C28H27ClN2O6 — CID 108715460

About (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108715460) has the molecular formula C28H27ClN2O6 and a molecular weight of 522.99 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108715460
• Molecular Formula: C28H27ClN2O6
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.16
• IUPAC Name: (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2ccc(N(C)C)cc2)ccc1O
• InChI: InChI=1S/C28H27ClN2O6/c1-5-37-23-14-16(6-12-21(23)32)25-24(26(33)20-15-17(29)7-13-22(20)36-4)27(34)28(35)31(25)19-10-8-18(9-11-19)30(2)3/h6-15,25,32-33H,5H2,1-4H3/b26-24+
• InChIKey: NPVYPLGSAWBROK-SHHOIMCASA-N
• XLogP: 5.15
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108715460) is (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2ccc(N(C)C)cc2)ccc1O.

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

The InChIKey is NPVYPLGSAWBROK-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27ClN2O6/c1-5-37-23-14-16(6-12-21(23)32)25-24(26(33)20-15-17(29)7-13-22(20)36-4)27(34)28(35)31(25)19-10-8-18(9-11-19)30(2)3/h6-15,25,32-33H,5H2,1-4H3/b26-24+.

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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 522.99 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).