tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

C28H26F2N2O5 — CID 118350194

About tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (PubChem CID 118350194) has the molecular formula C28H26F2N2O5 and a molecular weight of 508.52 g/mol. Its IUPAC name is tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
• PubChem CID: 118350194
• Molecular Formula: C28H26F2N2O5
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.18
• IUPAC Name: tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
• SMILES: CC1=CC(O/C=C2/C(=O)N(C(=O)OC(C)(C)C)C3c4ccccc4CC23)N(c2cc(F)cc(F)c2)C1=O
• InChI: InChI=1S/C28H26F2N2O5/c1-15-9-23(31(25(15)33)19-12-17(29)11-18(30)13-19)36-14-22-21-10-16-7-5-6-8-20(16)24(21)32(26(22)34)27(35)37-28(2,3)4/h5-9,11-14,21,23-24H,10H2,1-4H3/b22-14+
• InChIKey: JRAPCYKEIGTWCO-HYARGMPZSA-N
• XLogP: 5.18
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (CID 118350194) is tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is CC1=CC(O/C=C2/C(=O)N(C(=O)OC(C)(C)C)C3c4ccccc4CC23)N(c2cc(F)cc(F)c2)C1=O.

What is the InChIKey of tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?

The InChIKey is JRAPCYKEIGTWCO-HYARGMPZSA-N. The full InChI is InChI=1S/C28H26F2N2O5/c1-15-9-23(31(25(15)33)19-12-17(29)11-18(30)13-19)36-14-22-21-10-16-7-5-6-8-20(16)24(21)32(26(22)34)27(35)37-28(2,3)4/h5-9,11-14,21,23-24H,10H2,1-4H3/b22-14+.

What are the key properties of tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?

tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate has a molecular weight of 508.52 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3E)-3-[[1-(3,5-difluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 118350194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).