5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole

C21H27NO3 — CID 66888542

IUPAC5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
SMILESC=CCO[C@H]1CCC[C@@H](OCc2nc(-c3cccc(C)c3)oc2C)C1
InChIInChI=1S/C21H27NO3/c1-4-11-23-18-9-6-10-19(13-18)24-14-20-16(3)25-21(22-20)17-8-5-7-15(2)12-17/h4-5,7-8,12,18-19H,1,6,9-11,13-14H2,2-3H3/t18-,19+/m0/s1
InChIKeyKVNHEYRCTGTZOI-RBUKOAKNSA-N
MW341.45 g/mol
LogP4.99
Rot. Bonds7

About 5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole

5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole (PubChem CID 66888542) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
PubChem CID66888542
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
SMILESC=CCO[C@H]1CCC[C@@H](OCc2nc(-c3cccc(C)c3)oc2C)C1
InChIInChI=1S/C21H27NO3/c1-4-11-23-18-9-6-10-19(13-18)24-14-20-16(3)25-21(22-20)17-8-5-7-15(2)12-17/h4-5,7-8,12,18-19H,1,6,9-11,13-14H2,2-3H3/t18-,19+/m0/s1
InChIKeyKVNHEYRCTGTZOI-RBUKOAKNSA-N
XLogP4.99
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(3-methylphenyl)-4-[(3-prop-2-enylcyclohexyl)oxymethyl]-1,3-oxazole
CID 58763373
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
CID 59659186
4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 59820042
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide
CID 85096921
1-bromo-2-methylprop-1-ene;3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-(2-methylprop-2-enoxy)propanoic acid
CID 159409077
2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 59659261
tert-butyl-dimethyl-[3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-prop-2-ynoxypropoxy]silane
CID 87969767
ethane;5-[1-hydroxy-2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
CID 142936362
ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate
CID 59820046

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole?
The IUPAC name of 5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole (CID 66888542) is 5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole?
The canonical SMILES for 5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole is C=CCO[C@H]1CCC[C@@H](OCc2nc(-c3cccc(C)c3)oc2C)C1.
What is the InChIKey of 5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole?
The InChIKey is KVNHEYRCTGTZOI-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-11-23-18-9-6-10-19(13-18)24-14-20-16(3)25-21(22-20)17-8-5-7-15(2)12-17/h4-5,7-8,12,18-19H,1,6,9-11,13-14H2,2-3H3/t18-,19+/m0/s1.
What are the key properties of 5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole?
5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole has a molecular weight of 341.45 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole is sourced from PubChem (CID 66888542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).