(1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one

C27H20F6N2O4 — CID 147844077

About (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one

(1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one (PubChem CID 147844077) has the molecular formula C27H20F6N2O4 and a molecular weight of 550.46 g/mol. Its IUPAC name is (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one.

Molecular Properties

• Compound Name: (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one
• PubChem CID: 147844077
• Molecular Formula: C27H20F6N2O4
• Molecular Weight: 550.46 g/mol
• Exact Mass: 550.13
• IUPAC Name: (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one
• SMILES: CC(=O)N1C(=O)/C(=C/OC2C=C(C)C(=O)N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2c3ccccc3CC21
• InChI: InChI=1S/C27H20F6N2O4/c1-13-7-22(35(24(13)37)18-10-16(26(28,29)30)9-17(11-18)27(31,32)33)39-12-20-23-19-6-4-3-5-15(19)8-21(23)34(14(2)36)25(20)38/h3-7,9-12,21-23H,8H2,1-2H3/b20-12+
• InChIKey: HTNWYFIUCSDNDX-UDWIEESQSA-N
• XLogP: 5.34
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one?

The IUPAC name of (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one (CID 147844077) is (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one.

What is the SMILES notation for (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one?

The canonical SMILES for (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one is CC(=O)N1C(=O)/C(=C/OC2C=C(C)C(=O)N2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2c3ccccc3CC21.

What is the InChIKey of (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one?

The InChIKey is HTNWYFIUCSDNDX-UDWIEESQSA-N. The full InChI is InChI=1S/C27H20F6N2O4/c1-13-7-22(35(24(13)37)18-10-16(26(28,29)30)9-17(11-18)27(31,32)33)39-12-20-23-19-6-4-3-5-15(19)8-21(23)34(14(2)36)25(20)38/h3-7,9-12,21-23H,8H2,1-2H3/b20-12+.

What are the key properties of (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one?

(1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one has a molecular weight of 550.46 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-3-acetyl-1-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one is sourced from PubChem (CID 147844077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).