for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| ALogP | 9.2 |
|---|
| Canonical Smiles | CCCCC1=C(C2=C(O1)C=CC(=C2)C(=O)OC(C)C)C(=O)C3=CC=C(C=C3)CCCN(CCCC)CCCC |
|---|---|
| IUPAC Name | propan-2-yl 2-butyl-3-[4-[3-(dibutylamino)propyl]benzoyl]-1-benzofuran-5-carboxylate |
| InChIKey | ZCENNVQCOZQSGH-UHFFFAOYSA-N |
| INCHI | 1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3 |
| Isomeric SMILES | CCCCC1=C(C2=C(O1)C=CC(=C2)C(=O)OC(C)C)C(=O)C3=CC=C(C=C3)CCCN(CCCC)CCCC |
| PubChem CID | 9807128 |
| Molecular Weight | 533.7 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Aryl-phenylketones |
| Alternative Parents | Phenylpropylamines Benzofurans Benzoyl derivatives 3-aroylfurans Aralkylamines Heteroaromatic compounds Trialkylamines Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aryl-phenylketone - Phenylpropylamine - Benzofuran - Benzoyl - 3-aroylfuran - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Furan - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 533.700 g/mol |
|---|---|
| XLogP3 | 9.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 18 |
| Exact Mass | 533.351 Da |
| Monoisotopic Mass | 533.351 Da |
| Topological Polar Surface Area | 59.800 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 708.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
