| Canonical Smiles | COC1=CC(=C(C=C1)C2=C(C=NN2)OC3=CC=C(C=C3)C(=O)OC)O |
|---|---|
| IUPAC Name | methyl 4-[[5-(2-hydroxy-4-methoxyphenyl)-1H-pyrazol-4-yl]oxy]benzoate |
| InChIKey | DNROKXBEUNUVPV-UHFFFAOYSA-N |
| INCHI | 1S/C18H16N2O5/c1-23-13-7-8-14(15(21)9-13)17-16(10-19-20-17)25-12-5-3-11(4-6-12)18(22)24-2/h3-10,21H,1-2H3,(H,19,20) |
| Molecular Weight | 340.300 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Diarylethers Methoxyphenols Benzoic acid esters Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Diaryl ether - Methoxyphenol - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Anisole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 340.300 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 340.106 Da |
| Monoisotopic Mass | 340.106 Da |
| Topological Polar Surface Area | 93.700 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 441.000 |
| 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 |
