| Canonical Smiles | CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O |
|---|---|
| IUPAC Name | 2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylic acid |
| InChIKey | YFHXZQPUBCBNIP-UHFFFAOYSA-N |
| INCHI | 1S/C29H27N3O14/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42) |
| Isomeric SMILES | CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O |
| Molecular Weight | 641.536 |
| Reaxy-Rn | 7067970 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7067970&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Pentacarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pentacarboxylic acids and derivatives |
| Alternative Parents | Alpha amino acids Aminophenyl ethers Benzofurans Phenoxy compounds Aminotoluenes Aniline and substituted anilines Dialkylarylamines 2,5-disubstituted oxazoles Alkyl aryl ethers Heteroaromatic compounds Furans Amino acids Azacyclic compounds Oxacyclic compounds Carboxylic acids Organopnictogen compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pentacarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Aminophenyl ether - Benzofuran - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Aminotoluene - Alkyl aryl ether - Toluene - 2,5-disubstituted 1,3-oxazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxazole - Azole - Furan - Amino acid - Tertiary amine - Amino acid or derivatives - Oxacycle - Azacycle - Ether - Carboxylic acid - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
| External Descriptors | Not available |
| Molecular Weight | 641.500 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 17 |
| Rotatable Bond Count | 17 |
| Exact Mass | 641.149 Da |
| Monoisotopic Mass | 641.149 Da |
| Topological Polar Surface Area | 251.000 Ų |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Complexity | 1080.000 |
| 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 |
