3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile

C21H26N2O3 — CID 67461888

IUPAC3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile
SMILESCc1cccc(-c2nc(COC3CCCCC3OCCC#N)c(C)o2)c1
InChIInChI=1S/C21H26N2O3/c1-15-7-5-8-17(13-15)21-23-18(16(2)26-21)14-25-20-10-4-3-9-19(20)24-12-6-11-22/h5,7-8,13,19-20H,3-4,6,9-10,12,14H2,1-2H3
InChIKeyVOWVGGLRUMACMC-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.72
Rot. Bonds7

About 3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile

3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile (PubChem CID 67461888) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile
PubChem CID67461888
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile
SMILESCc1cccc(-c2nc(COC3CCCCC3OCCC#N)c(C)o2)c1
InChIInChI=1S/C21H26N2O3/c1-15-7-5-8-17(13-15)21-23-18(16(2)26-21)14-25-20-10-4-3-9-19(20)24-12-6-11-22/h5,7-8,13,19-20H,3-4,6,9-10,12,14H2,1-2H3
InChIKeyVOWVGGLRUMACMC-UHFFFAOYSA-N
XLogP4.72
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid
CID 87408440
5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
CID 66888542
cis-(1R,2S)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexan-1-ol
CID 67366184
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
4-(cyclohexyloxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 141095379
5-methyl-2-(3-methylphenyl)-4-[(3-prop-2-enylcyclohexyl)oxymethyl]-1,3-oxazole
CID 58763373
4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 59820042
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
ethane;4-ethyl-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 142936057
3-[3-(bromomethyl)-2,5-dimethylphenyl]-2-[(2,5-dimethylphenyl)methoxy]-3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 68880194
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
CID 59659186

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile?
The IUPAC name of 3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile (CID 67461888) is 3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile.
What is the SMILES notation for 3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile?
The canonical SMILES for 3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile is Cc1cccc(-c2nc(COC3CCCCC3OCCC#N)c(C)o2)c1.
What is the InChIKey of 3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile?
The InChIKey is VOWVGGLRUMACMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15-7-5-8-17(13-15)21-23-18(16(2)26-21)14-25-20-10-4-3-9-19(20)24-12-6-11-22/h5,7-8,13,19-20H,3-4,6,9-10,12,14H2,1-2H3.
What are the key properties of 3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile?
3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile has a molecular weight of 354.45 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanenitrile is sourced from PubChem (CID 67461888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).