Pyridine, 3-[5-[4-[(3-methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]-
PubChem CID: 617263
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| Compound Synonyms | O-Isopentenylhalfordinol, 17190-80-6, (3,3-Dimethylallyl)halfordinol, O-Isopentenyl halfordinol, O-(3,3-Dimethylallyl)halfordinol, Pyridine, 3-[5-[4-[(3-methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]-, 5-[4-(3-methylbut-2-enoxy)phenyl]-2-pyridin-3-yl-1,3-oxazole, O-Prenylhalfordinol, CHEMBL4066077, DTXSID20347025, CHEBI:174930, CPMFTHYYYPZYOB-UHFFFAOYSA-N, 3-[5-[4-[(3-Methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]pyridine, 3-(5-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1,3-oxazol-2-yl)pyridine, 3-[5-[4-[(3-Methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]pyridine, 9CI, 3-Methyl-2-butenyl 4-[2-(3-pyridinyl)-1,3-oxazol-5-yl]phenyl ether #, InChI=1/C19H18N2O2/c1-14(2)9-11-22-17-7-5-15(6-8-17)18-13-21-19(23-18)16-4-3-10-20-12-16/h3-10,12-13H,11H2,1-2H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC(C3CCCCC3)C2)CC1 |
| Np Classifier Class | Oxazole alkaloids, Pyridine alkaloids |
| Deep Smiles | CC=CCOcccccc6))ccnco5)ccccnc6)))))))))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Azoles |
| Scaffold Graph Node Level | C1CCC(C2CNC(C3CCCNC3)O2)CC1 |
| Classyfire Subclass | Oxazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[4-(3-methylbut-2-enoxy)phenyl]-2-pyridin-3-yl-1,3-oxazole |
| Class | Azoles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Oxazoles |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H18N2O2 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cnc(-c3cccnc3)o2)cc1 |
| Inchi Key | CPMFTHYYYPZYOB-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 3-[5-[4-[(3-Methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]pyridine, 9ci, O-(3,3-Dimethylallyl)halfordinol, O-Prenylhalfordinol, o-(3,3-dimethyl allyl)-halfordinol, o-(3,3-dimethylallyl)-halfordinol, o-isopentenylhalfordinol |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cOC, cnc, coc |
| Compound Name | Pyridine, 3-[5-[4-[(3-methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]- |
| Kingdom | Organic compounds |
| Exact Mass | 306.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.137 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H18N2O2/c1-14(2)9-11-22-17-7-5-15(6-8-17)18-13-21-19(23-18)16-4-3-10-20-12-16/h3-10,12-13H,11H2,1-2H3 |
| Smiles | CC(=CCOC1=CC=C(C=C1)C2=CN=C(O2)C3=CN=CC=C3)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenyl-1,3-oxazoles |
| Np Classifier Superclass | Tyrosine alkaloids, Nicotinic acid alkaloids |
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