(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C27H32ClNO8 — CID 108702785

About (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702785) has the molecular formula C27H32ClNO8 and a molecular weight of 534.01 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108702785
• Molecular Formula: C27H32ClNO8
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.18
• IUPAC Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2cc(OC)c(OC)c(OC)c2)c1
• InChI: InChI=1S/C27H32ClNO8/c1-15(2)37-11-7-10-29-23(16-12-20(34-4)26(36-6)21(13-16)35-5)22(25(31)27(29)32)24(30)18-14-17(33-3)8-9-19(18)28/h8-9,12-15,23,30H,7,10-11H2,1-6H3/b24-22+
• InChIKey: PXECKXLGORUEMD-ZNTNEXAZSA-N
• XLogP: 4.61
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108702785) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(CCCOC(C)C)C2c2cc(OC)c(OC)c(OC)c2)c1.

What is the InChIKey of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is PXECKXLGORUEMD-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H32ClNO8/c1-15(2)37-11-7-10-29-23(16-12-20(34-4)26(36-6)21(13-16)35-5)22(25(31)27(29)32)24(30)18-14-17(33-3)8-9-19(18)28/h8-9,12-15,23,30H,7,10-11H2,1-6H3/b24-22+.

What are the key properties of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 534.01 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).