ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate

C24H31NO5 — CID 59659186

IUPACethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
SMILESC=C(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)OCC
InChIInChI=1S/C24H31NO5/c1-5-27-24(26)17(3)14-28-20-10-7-11-21(13-20)29-15-22-18(4)30-23(25-22)19-9-6-8-16(2)12-19/h6,8-9,12,20-21H,3,5,7,10-11,13-15H2,1-2,4H3/t20-,21+/m1/s1
InChIKeyCDMILJABJCXLFP-RTWAWAEBSA-N
MW413.51 g/mol
LogP4.92
Rot. Bonds9

About ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate

ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate (PubChem CID 59659186) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
PubChem CID59659186
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Nameethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
SMILESC=C(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)OCC
InChIInChI=1S/C24H31NO5/c1-5-27-24(26)17(3)14-28-20-10-7-11-21(13-20)29-15-22-18(4)30-23(25-22)19-9-6-8-16(2)12-19/h6,8-9,12,20-21H,3,5,7,10-11,13-15H2,1-2,4H3/t20-,21+/m1/s1
InChIKeyCDMILJABJCXLFP-RTWAWAEBSA-N
XLogP4.92
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
CID 66888542
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
5-methyl-2-(3-methylphenyl)-4-[(3-prop-2-enylcyclohexyl)oxymethyl]-1,3-oxazole
CID 58763373
ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate
CID 59820046
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
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
4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 59820042
1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide
CID 85096921
3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid
CID 67461757
2-ethoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate (CID 59659186) is ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate is C=C(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C)c3)oc2C)C1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate?
The InChIKey is CDMILJABJCXLFP-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H31NO5/c1-5-27-24(26)17(3)14-28-20-10-7-11-21(13-20)29-15-22-18(4)30-23(25-22)19-9-6-8-16(2)12-19/h6,8-9,12,20-21H,3,5,7,10-11,13-15H2,1-2,4H3/t20-,21+/m1/s1.
What are the key properties of ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate?
ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate has a molecular weight of 413.51 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate is sourced from PubChem (CID 59659186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).