4-Isopropyl-2-(isoxazol-5-YL)phenol
PubChem CID: 136232084
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| Compound Synonyms | 288844-44-0, 4-ISOPROPYL-2-(ISOXAZOL-5-YL)PHENOL, DTXSID60695476, 6-(1,2-Oxazol-5(2H)-ylidene)-4-(propan-2-yl)cyclohexa-2,4-dien-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)CC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | Occcccc6cccno5)))))))CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(C2CCNO2)CC1 |
| Classyfire Subclass | Cumenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 208.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,2-oxazol-5-yl)-4-propan-2-ylphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H13NO2 |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccno2)cc1 |
| Inchi Key | LLFVBKFDJZAAAT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | phenol,2-(5-isoxazolyl)-4-(1-methylethyl)- |
| Esol Class | Soluble |
| Functional Groups | cO, cnoc |
| Compound Name | 4-Isopropyl-2-(isoxazol-5-YL)phenol |
| Exact Mass | 203.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 203.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H13NO2/c1-8(2)9-3-4-11(14)10(7-9)12-5-6-13-15-12/h3-8,14H,1-2H3 |
| Smiles | CC(C)C1=CC(=C(C=C1)O)C2=CC=NO2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975