(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C27H31FN2O7 — CID 110277341

About (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 110277341) has the molecular formula C27H31FN2O7 and a molecular weight of 514.55 g/mol. Its IUPAC name is (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 110277341
• Molecular Formula: C27H31FN2O7
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.21
• IUPAC Name: (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCCC3)C2c2cc(OC)c(OC)c(OC)c2)cc1F
• InChI: InChI=1S/C27H31FN2O7/c1-34-19-8-7-16(13-18(19)28)24(31)22-23(17-14-20(35-2)26(37-4)21(15-17)36-3)30(27(33)25(22)32)12-11-29-9-5-6-10-29/h7-8,13-15,23,31H,5-6,9-12H2,1-4H3/b24-22+
• InChIKey: UBHDWXJYCLFTDM-ZNTNEXAZSA-N
• XLogP: 3.38
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.38
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': '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-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 110277341) is (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCCC3)C2c2cc(OC)c(OC)c(OC)c2)cc1F.

What is the InChIKey of (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is UBHDWXJYCLFTDM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H31FN2O7/c1-34-19-8-7-16(13-18(19)28)24(31)22-23(17-14-20(35-2)26(37-4)21(15-17)36-3)30(27(33)25(22)32)12-11-29-9-5-6-10-29/h7-8,13-15,23,31H,5-6,9-12H2,1-4H3/b24-22+.

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

(4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 514.55 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-pyrrolidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).