| Pubchem Sid | 504772611 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504772611 |
| Canonical Smiles | CC(=CC1=CC=CC=C1F)CN(CCC2CCCN2C)C(=O)C3=CC(=C(C(=C3)OC)OC)OC.C(=CC(=O)O)C(=O)O |
| IUPAC Name | (E)-but-2-enedioic acid;N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide |
| InChIKey | MTPOECCHJLVVGO-FDULSSLPSA-N |
| INCHI | 1S/C27H35FN2O4.C4H4O4/c1-19(15-20-9-6-7-11-23(20)28)18-30(14-12-22-10-8-13-29(22)2)27(31)21-16-24(32-3)26(34-5)25(17-21)33-4;5-3(6)1-2-4(7)8/h6-7,9,11,15-17,22H,8,10,12-14,18H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b19-15+;2-1+ |
| Isomeric SMILES | C/C(=C\C1=CC=CC=C1F)/CN(CCC2CCCN2C)C(=O)C3=CC(=C(C(=C3)OC)OC)OC.C(=C/C(=O)O)\C(=O)O |
| PubChem CID | 90488970 |
| Molecular Weight | 586.65 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzamides |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Unsaturated fatty acids N-alkylpyrrolidines Dicarboxylic acids and derivatives Aryl fluorides Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Carboxylic acids Azacyclic compounds Organofluorides Hydrocarbon derivatives Organic oxides Carbonyl compounds |
| Molecular Framework | Not available |
| Substituents | Benzamide - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Dicarboxylic acid or derivatives - Aryl fluoride - Fatty acyl - Fatty acid - N-alkylpyrrolidine - Unsaturated fatty acid - Aryl halide - Tertiary carboxylic acid amide - Pyrrolidine - Tertiary aliphatic amine - Carboxamide group - Amino acid or derivatives - Tertiary amine - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Ether - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 K2222792 | Certificate of Analysis | Sep 04, 2025 | V286581 |
| K2222795 | Certificate of Analysis | Sep 04, 2025 | V286581 |
| K2222796 | Certificate of Analysis | Sep 04, 2025 | V286581 |
| K2222931 | Certificate of Analysis | Sep 04, 2025 | V286581 |
| Solubility | Solvent:water, Max Conc. mg/mL: 58.66, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 58.66, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 586.600 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 12 |
| Exact Mass | 586.269 Da |
| Monoisotopic Mass | 586.269 Da |
| Topological Polar Surface Area | 126.000 Ų |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Complexity | 780.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 2 |
| Covalently-Bonded Unit Count | 2 |
