4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol

C28H40F3NO5 — CID 162579885

IUPAC4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol
SMILESC=C(O)C(COC1CCCC(COCc2nc(C3=CCC(C)C(C(F)(F)F)=C3)oc2C)C1)OCC(C)C
InChIInChI=1S/C28H40F3NO5/c1-17(2)13-36-26(19(4)33)16-35-23-8-6-7-21(11-23)14-34-15-25-20(5)37-27(32-25)22-10-9-18(3)24(12-22)28(29,30)31/h10,12,17-18,21,23,26,33H,4,6-9,11,13-16H2,1-3,5H3
InChIKeySORIYGRRHTWNOH-UHFFFAOYSA-N
MW527.62 g/mol
LogP7.10
Rot. Bonds12

About 4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol

4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol (PubChem CID 162579885) has the molecular formula C28H40F3NO5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol.

Molecular Properties

Compound Name4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol
PubChem CID162579885
Molecular FormulaC28H40F3NO5
Molecular Weight527.62 g/mol
Exact Mass527.29
IUPAC Name4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol
SMILESC=C(O)C(COC1CCCC(COCc2nc(C3=CCC(C)C(C(F)(F)F)=C3)oc2C)C1)OCC(C)C
InChIInChI=1S/C28H40F3NO5/c1-17(2)13-36-26(19(4)33)16-35-23-8-6-7-21(11-23)14-34-15-25-20(5)37-27(32-25)22-10-9-18(3)24(12-22)28(29,30)31/h10,12,17-18,21,23,26,33H,4,6-9,11,13-16H2,1-3,5H3
InChIKeySORIYGRRHTWNOH-UHFFFAOYSA-N
XLogP7.10
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol with MolForge

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Related Compounds

2,2-dimethyl-4-[3-[[5-methyl-2-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]butanoic acid
CID 142936149
3-[[2-(4-Fluorocyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexan-1-ol
CID 142936361
Tert-butyl 2-methyl-2-[[3-[[5-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]propanoate
CID 142936164
1-[[3-[[5-Methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]cyclopentane-1-carboxylic acid
CID 142936181
ethane;2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
CID 142936194
2-[[(1R,3S)-3-[[2-(1,8a-dihydronaphthalen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]methoxy]-2-methylpentanoic acid
CID 163646850

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol?
The IUPAC name of 4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol (CID 162579885) is 4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol.
What is the SMILES notation for 4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol?
The canonical SMILES for 4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol is C=C(O)C(COC1CCCC(COCc2nc(C3=CCC(C)C(C(F)(F)F)=C3)oc2C)C1)OCC(C)C.
What is the InChIKey of 4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol?
The InChIKey is SORIYGRRHTWNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3NO5/c1-17(2)13-36-26(19(4)33)16-35-23-8-6-7-21(11-23)14-34-15-25-20(5)37-27(32-25)22-10-9-18(3)24(12-22)28(29,30)31/h10,12,17-18,21,23,26,33H,4,6-9,11,13-16H2,1-3,5H3.
What are the key properties of 4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol?
4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol has a molecular weight of 527.62 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-methyl-2-[4-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-3-(2-methylpropoxy)but-1-en-2-ol is sourced from PubChem (CID 162579885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).