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

C25H34F3NO4 — CID 142936149

IUPAC2,2-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
SMILESC=C/C(=C\C(=C/C)c1nc(COC2CCCC(CCC(C)(C)C(=O)O)C2)c(C)o1)C(F)(F)F
InChIInChI=1S/C25H34F3NO4/c1-6-18(14-19(7-2)25(26,27)28)22-29-21(16(3)33-22)15-32-20-10-8-9-17(13-20)11-12-24(4,5)23(30)31/h6-7,14,17,20H,2,8-13,15H2,1,3-5H3,(H,30,31)/b18-6+,19-14+
InChIKeyRAEHYSFDAAAHEN-BGOJXZSCSA-N
MW469.54 g/mol
LogP7.03
Rot. Bonds10

About 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

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 (PubChem CID 142936149) has the molecular formula C25H34F3NO4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID142936149
Molecular FormulaC25H34F3NO4
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC Name2,2-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
SMILESC=C/C(=C\C(=C/C)c1nc(COC2CCCC(CCC(C)(C)C(=O)O)C2)c(C)o1)C(F)(F)F
InChIInChI=1S/C25H34F3NO4/c1-6-18(14-19(7-2)25(26,27)28)22-29-21(16(3)33-22)15-32-20-10-8-9-17(13-20)11-12-24(4,5)23(30)31/h6-7,14,17,20H,2,8-13,15H2,1,3-5H3,(H,30,31)/b18-6+,19-14+
InChIKeyRAEHYSFDAAAHEN-BGOJXZSCSA-N
XLogP7.03
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2,2-Dimethyl-4-[3-[[5-methyl-2-(trifluoromethyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]butanoic acid
CID 175245522
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
(4S,7R,8S,9S,13Z,16S)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 58594612
acetylene;ethane;2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
CID 142936121
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
(13E)-16-[(E)-1-(2,5-dimethyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4-hydroxy-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 23597286
2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
CID 142936122
2-[3-[[2-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
CID 142936195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=C\C(=C/C)c1nc(COC2CCCC(CCC(C)(C)C(=O)O)C2)c(C)o1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RAEHYSFDAAAHEN-BGOJXZSCSA-N. The full InChI is InChI=1S/C25H34F3NO4/c1-6-18(14-19(7-2)25(26,27)28)22-29-21(16(3)33-22)15-32-20-10-8-9-17(13-20)11-12-24(4,5)23(30)31/h6-7,14,17,20H,2,8-13,15H2,1,3-5H3,(H,30,31)/b18-6+,19-14+.
What are the key properties of 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?
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 has a molecular weight of 469.54 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142936149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).