| Canonical Smiles | C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCN(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O.Cl |
|---|---|
| IUPAC Name | 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride |
| InChIKey | LLHMBJOVHATVSP-UHFFFAOYSA-N |
| INCHI | 1S/C36H39NO5.ClH/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28;/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41);1H |
| Isomeric SMILES | C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCN(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O.Cl |
| Molecular Weight | 602.16 |
| Reaxy-Rn | 12305224 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12305224&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Stilbenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Stilbenes |
| Alternative Parents | Benzoic acids Phenethylamines Benzoyl derivatives Benzylamines Phenylmethylamines Phenol ethers Phenoxy compounds Aralkylamines Alkyl aryl ethers Amino acids Trialkylamines Carboxylic acids Monocarboxylic acids and derivatives Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Organic oxides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Stilbene - Benzoic acid or derivatives - Benzoic acid - Phenethylamine - Phenoxy compound - Benzoyl - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Amino acid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Amine - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrochloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
| External Descriptors | Not available |
| Solubility | Solvent:DMSO, Max Conc. mg/mL: 60.22, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 602.200 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 17 |
| Exact Mass | 601.26 Da |
| Monoisotopic Mass | 601.26 Da |
| Topological Polar Surface Area | 87.100 Ų |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Complexity | 767.000 |
| 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 | 2 |
