Anisole
PubChem CID: 7519
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| Compound Synonyms | ANISOLE, Methoxybenzene, 100-66-3, Benzene, methoxy-, Methyl phenyl ether, Anisol, Phenyl methyl ether, Phenoxymethane, Anizol, Phenol methyl ether, Ether, methyl phenyl, Benzene, methoxy, Methoxy-Benzene, HSDB 44, 4-methoxybenzene, methylphenyl ether, FEMA No. 2097, FEMA Number 2097, NSC 7920, UNII-B3W693GAZH, EINECS 202-876-1, B3W693GAZH, CHEBI:16579, AI3-00042, Ether, methyl phenyl-, NSC-7920, MFCD00008354, DTXSID4041608, EC 202-876-1, ANISOLE (USP-RS), ANISOLE [USP-RS], UN2222, anisole-, 4-methoxy benzene, Anethole,(S), Methyl phenyl-Ether, Anisole, 8CI, Methoxy-Benzeneanisole, ANISOLE [FHFI], ANISOLE [HSDB], ANISOLE [FCC], ANISOLE [MI], Methoxy-benzene (anisol), bmse010217, SCHEMBL1205, WLN: 1OR, Anisole, analytical standard, Anisole, anhydrous, 99.7%, SCHEMBL497674, FEMA NUMBER: 2097, CHEMBL278024, DTXCID2021608, SCHEMBL12015260, Anisole, ReagentPlus(R), 99%, DTXSID10938426, NSC7920, CHEBI:192244, METHOXY-BENZENE (ANISOL), Methyl phenyl ether, Methoxybenzene, Anisole, >=99%, FCC, FG, BDBM50386177, STL263485, AKOS000120161, CCG-266043, FA47253, UN 2222, Anisole [UN2222] [Flammable liquid], MSK001105-1000M, LS-13275, DB-003588, 1ST001105-1000M, A0492, NS00003297, EN300-16114, C01403, M03556, Methoxybenzene Solution in Methanol, 1000?g/mL, Methoxybenzene Solution in Methanol, 1000ug/mL, Q312244, Z53833865, F1908-0172, Anisole, United States Pharmacopeia (USP) Reference Standard, InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H, Anisole, Pharmaceutical Secondary Standard, Certified Reference Material, 202-876-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Phenol ethers |
| Description | Flavouring agent Anisole is a precursor to perfumes, insect pheromones, and pharmaceuticals. For example, synthetic anethole is prepared from anisole., Anisole undergoes electrophilic aromatic substitution reaction more quickly than does benzene, which in turn reacts more quickly than nitrobenzene. The methoxy group is an ortho/para directing group, which means that electrophilic substitution preferentially occurs at these three sites. The enhanced nucleophilicity of anisole vs benzene reflects the influence of the methoxy group, which renders the ring more electron-rich. The methoxy group strongly affects the pi cloud of the ring, moreso than the inductive effect of the electronegative oxygen. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 55.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02769, P03372, P22748, P23280 |
| Iupac Name | anisole |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT1062, NPT1063 |
| Xlogp | 2.1 |
| Superclass | Benzenoids |
| Subclass | Phenol ethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDOXTESZEPMUJZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -1.997 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 1.949 |
| Synonyms | Anisol, Anisole, Anisole [UN2222] [Flammable liquid], Anisole, 8CI, Anizol, Benzene, methoxy, Benzene, methoxy-, Ether, methyl phenyl, Ether, methyl phenyl-, FEMA 2097, HSDB 44, Methoxy-benzene, Methoxy-benzene (anisol), Methyl phenyl ether, Methyl phenyl-ether, Phenol methyl ether, Phenoxymethane, Phenyl methyl ether, Methoxybenzene, Anisole, 8ci, anisol, anisole |
| Substituent Name | Methoxybenzene, Anisole, Alkyl aryl ether, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | Anisole |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 108.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 108.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 108.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3287679999999997 |
| Inchi | InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 |
| Smiles | COC1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anisoles |
- 1. Outgoing r'ship
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