Basic information
- CAS
17190-80-6- Standard SMILES
CC(C)=CCOc1ccc(-c2cnc(-c3cccnc3)o2)cc1- InChIKey
CPMFTHYYYPZYOB-UHFFFAOYSA-N- Molecular formula
- C19H18N2O2
- Average molar mass
- 306.4 g/mol
- Monoisotopic mass
- 306.13682782
Overview
O-Isopentenylhalfordinol is a member of 1,3-oxazoles.
Names & identifiers
- Preferred name
- Pyridine, 3-[5-[4-[(3-methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]-
- IUPAC
- 5-[4-(3-methylbut-2-enoxy)phenyl]-2-pyridin-3-yl-1,3-oxazole
- English name
- 3-[5-[4-[(3-Methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]pyridine
- Molecular formula
- C19H18N2O2
- Molecular weight
- 306.36
Names & synonyms
O-Isopentenylhalfordinol17190-80-6(3,3-Dimethylallyl)halfordinolO-Isopentenyl halfordinolO-(3,3-Dimethylallyl)halfordinolPyridine, 3-[5-[4-[(3-methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]-5-[4-(3-methylbut-2-enoxy)phenyl]-2-pyridin-3-yl-1,3-oxazole3-(5-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1,3-oxazol-2-yl)pyridineO-PrenylhalfordinolCHEMBL4066077DTXSID20347025CHEBI:174930
Show more names
Pyridine, 3-[5-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-2-oxazolyl]-
CPMFTHYYYPZYOB-UHFFFAOYSA-N3-[5-[4-[(3-Methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]pyridine3-[5-[4-[(3-Methyl-2-butenyl)oxy]phenyl]-2-oxazolyl]pyridine, 9CI3-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
Database identifiers
- CAS
17190-80-6
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 48.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 387
Experimental & physicochemical properties
Melting Point118 - 119 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 115 °C · 115 °C
- Boiling point
- 493.9 · 493.9±55.0 °C(Predicted)
- Density
- 1.123 · 1.123±0.06 g/cm3(Predicted)
- pka
- 3.28 · 3.28±0.12(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Additional notes
DefinitionChEBI: O-Isopentenylhalfordinol is a member of 1,3-oxazoles.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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