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

C26H18F6N2O5 — CID 118342037

About (3E)-3-[[1-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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 118342037) has the molecular formula C26H18F6N2O5 and a molecular weight of 552.43 g/mol. Its IUPAC name is (3E)-3-[[1-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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: 118342037
• Molecular Formula: C26H18F6N2O5
• Molecular Weight: 552.43 g/mol
• Exact Mass: 552.11
• IUPAC Name: (3E)-3-[[1-[3,5-bis(trifluoromethyl)phenyl]-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(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C26H18F6N2O5/c1-12-6-20(33(22(12)35)16-9-14(25(27,28)29)8-15(10-16)26(30,31)32)39-11-19-18-7-13-4-2-3-5-17(13)21(18)34(23(19)36)24(37)38/h2-6,8-11,18,20-21H,7H2,1H3,(H,37,38)/b19-11+
• InChIKey: BYVHDQVJIKTVNU-YBFXNURJSA-N
• XLogP: 5.68
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.43
LogP ≤ 5	5.68
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-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylic acid (CID 118342037) is (3E)-3-[[1-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.

What is the InChIKey of (3E)-3-[[1-[3,5-bis(trifluoromethyl)phenyl]-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 BYVHDQVJIKTVNU-YBFXNURJSA-N. The full InChI is InChI=1S/C26H18F6N2O5/c1-12-6-20(33(22(12)35)16-9-14(25(27,28)29)8-15(10-16)26(30,31)32)39-11-19-18-7-13-4-2-3-5-17(13)21(18)34(23(19)36)24(37)38/h2-6,8-11,18,20-21H,7H2,1H3,(H,37,38)/b19-11+.

What are the key properties of (3E)-3-[[1-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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 552.43 g/mol, XLogP of 5.68, 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-bis(trifluoromethyl)phenyl]-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 118342037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).