≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1CN(CCC12C3=CC=CC=C3CO2)CCCCC4=CN(C5=CC=CC=C54)C6=CC=C(C=C6)F.C(=CC(=O)O)C(=O)O |
|---|---|
| IUPAC Name | (E)-but-2-enedioic acid;1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[1H-2-benzofuran-3,4'-piperidine] |
| InChIKey | VONJQLKJOYOVBE-WLHGVMLRSA-N |
| INCHI | 1S/C30H31FN2O.C4H4O4/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30;5-3(6)1-2-4(7)8/h1-4,8-15,21H,5-7,16-20,22H2;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
| Isomeric SMILES | C1CN(CCC12C3=CC=CC=C3CO2)CCCCC4=CN(C5=CC=CC=C54)C6=CC=C(C=C6)F.C(=C/C(=O)O)\C(=O)O |
| WGK Germany | 3 |
| PubChem CID | 9829525 |
| Molecular Weight | 570.65 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrroles |
| Subclass | Substituted pyrroles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrroles |
| Alternative Parents | 3-alkylindoles Isocoumarans Isobenzofurans Aralkylamines Fluorobenzenes Unsaturated fatty acids Piperidines Aryl fluorides Dicarboxylic acids and derivatives Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides |
| Molecular Framework | Not available |
| Substituents | 1-phenylpyrrole - 3-alkylindole - Indole - Isocoumaran - Isobenzofuran - Indole or derivatives - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Piperidine - Unsaturated fatty acid - Benzenoid - Fatty acid - Fatty acyl - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Carboxylic acid - Azacycle - Carboxylic acid derivative - Oxacycle - Ether - Organooxygen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 570.600 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 8 |
| Exact Mass | 570.253 Da |
| Monoisotopic Mass | 570.253 Da |
| Topological Polar Surface Area | 92.000 Ų |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Complexity | 775.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 2 |
