(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-carboxylic acid

C24H18F2N2O5 — CID 118342117

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 118342117) has the molecular formula C24H18F2N2O5 and a molecular weight of 452.41 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

• Compound Name: (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-carboxylic acid
• PubChem CID: 118342117
• Molecular Formula: C24H18F2N2O5
• Molecular Weight: 452.41 g/mol
• Exact Mass: 452.12
• IUPAC Name: (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-carboxylic acid
• SMILES: CC1=CC(O/C=C2/C(=O)N(C(=O)O)C3c4ccccc4CC23)N(c2cc(F)cc(F)c2)C1=O
• InChI: InChI=1S/C24H18F2N2O5/c1-12-6-20(27(22(12)29)16-9-14(25)8-15(26)10-16)33-11-19-18-7-13-4-2-3-5-17(13)21(18)28(23(19)30)24(31)32/h2-6,8-11,18,20-21H,7H2,1H3,(H,31,32)/b19-11+
• InChIKey: GNOVGPLIKMWVON-YBFXNURJSA-N
• XLogP: 3.92
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.41
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
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 (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-carboxylic acid?

The IUPAC name of (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-carboxylic acid (CID 118342117) is (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-carboxylic acid.

What is the SMILES notation for (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-carboxylic acid?

The canonical SMILES for (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-carboxylic acid is CC1=CC(O/C=C2/C(=O)N(C(=O)O)C3c4ccccc4CC23)N(c2cc(F)cc(F)c2)C1=O.

What is the InChIKey of (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-carboxylic acid?

The InChIKey is GNOVGPLIKMWVON-YBFXNURJSA-N. The full InChI is InChI=1S/C24H18F2N2O5/c1-12-6-20(27(22(12)29)16-9-14(25)8-15(26)10-16)33-11-19-18-7-13-4-2-3-5-17(13)21(18)28(23(19)30)24(31)32/h2-6,8-11,18,20-21H,7H2,1H3,(H,31,32)/b19-11+.

What are the key properties of (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-carboxylic acid?

(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-carboxylic acid has a molecular weight of 452.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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-carboxylic acid is sourced from PubChem (CID 118342117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).