4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole

C26H34F3NO5 — CID 89167316

IUPAC4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESC=C(OC)C(CO[C@@H]1CCC[C@H](OCc2nc(-c3ccccc3C(F)(F)F)oc2C)C1)OCCC
InChIInChI=1S/C26H34F3NO5/c1-5-13-32-24(18(3)31-4)16-34-20-10-8-9-19(14-20)33-15-23-17(2)35-25(30-23)21-11-6-7-12-22(21)26(27,28)29/h6-7,11-12,19-20,24H,3,5,8-10,13-16H2,1-2,4H3/t19-,20+,24?/m0/s1
InChIKeyXFIRWGMLPQZNPP-ZPVKFHTISA-N
MW497.55 g/mol
LogP6.47
Rot. Bonds12

About 4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole

4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 89167316) has the molecular formula C26H34F3NO5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID89167316
Molecular FormulaC26H34F3NO5
Molecular Weight497.55 g/mol
Exact Mass497.24
IUPAC Name4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESC=C(OC)C(CO[C@@H]1CCC[C@H](OCc2nc(-c3ccccc3C(F)(F)F)oc2C)C1)OCCC
InChIInChI=1S/C26H34F3NO5/c1-5-13-32-24(18(3)31-4)16-34-20-10-8-9-19(14-20)33-15-23-17(2)35-25(30-23)21-11-6-7-12-22(21)26(27,28)29/h6-7,11-12,19-20,24H,3,5,8-10,13-16H2,1-2,4H3/t19-,20+,24?/m0/s1
InChIKeyXFIRWGMLPQZNPP-ZPVKFHTISA-N
XLogP6.47
TPSA62.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole (CID 89167316) is 4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole is C=C(OC)C(CO[C@@H]1CCC[C@H](OCc2nc(-c3ccccc3C(F)(F)F)oc2C)C1)OCCC.
What is the InChIKey of 4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is XFIRWGMLPQZNPP-ZPVKFHTISA-N. The full InChI is InChI=1S/C26H34F3NO5/c1-5-13-32-24(18(3)31-4)16-34-20-10-8-9-19(14-20)33-15-23-17(2)35-25(30-23)21-11-6-7-12-22(21)26(27,28)29/h6-7,11-12,19-20,24H,3,5,8-10,13-16H2,1-2,4H3/t19-,20+,24?/m0/s1.
What are the key properties of 4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole?
4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 497.55 g/mol, XLogP of 6.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3R)-3-(3-methoxy-2-propoxybut-3-enoxy)cyclohexyl]oxymethyl]-5-methyl-2-[2-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 89167316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).