for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | COC1=C(C=C2C(=C1)C=C(O2)C3=C(C=C(C=C3)C(=O)O)C(=O)O)N4CCOCCOCCN(CCOCCOCC4)C5=C(C=C6C=C(OC6=C5)C7=C(C=C(C=C7)C(=O)O)C(=O)O)OC |
|---|---|
| IUPAC Name | 4-[6-[16-[2-(2,4-dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-5-methoxy-1-benzofuran-2-yl]benzene-1,3-dicarboxylic acid |
| InChIKey | YOQMJMHTHWYNIO-UHFFFAOYSA-N |
| INCHI | 1S/C46H46N2O16/c1-57-41-23-29-21-39(31-5-3-27(43(49)50)19-33(31)45(53)54)63-37(29)25-35(41)47-7-11-59-15-17-61-13-9-48(10-14-62-18-16-60-12-8-47)36-26-38-30(24-42(36)58-2)22-40(64-38)32-6-4-28(44(51)52)20-34(32)46(55)56/h3-6,19-26H,7-18H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56) |
| Molecular Weight | 882.900 |
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 | 2-arylbenzofuran flavonoids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2-arylbenzofuran flavonoids |
| Alternative Parents | 2-phenylbenzofurans M-phthalic acid and derivatives Methoxyanilines Benzoic acids Dialkylarylamines Anisoles Benzoyl derivatives Alkyl aryl ethers Heteroaromatic compounds Furans Amino acids Oxacyclic compounds Dialkyl ethers Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 2-arylbenzofuran flavonoid - 2-phenylbenzofuran - Phenylbenzofuran - Meta_phthalic_acid - Benzofuran - Benzoic acid or derivatives - Benzoic acid - Methoxyaniline - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Anisole - Phenol ether - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Furan - Amino acid or derivatives - Amino acid - Tertiary amine - Organoheterocyclic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Organic nitrogen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
| External Descriptors | Not available |
| Molecular Weight | 882.900 g/mol |
|---|---|
| XLogP3 | 5.200 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 18 |
| Rotatable Bond Count | 10 |
| Exact Mass | 882.285 Da |
| Monoisotopic Mass | 882.285 Da |
| Topological Polar Surface Area | 237.000 Ų |
| Heavy Atom Count | 64 |
| Formal Charge | 0 |
| Complexity | 1410.000 |
| 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 |
![4-[6-[16-[2-(2,4-Dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-5-methoxy-1-benzofuran-2-yl]benzene-1,3-dicarboxylic acid - CAS No(124549-11-7) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/9/D961233.jpg)