3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate

C22H26F3O4- — CID 170686302

IUPAC3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)C(Oc1cc(C(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C22H27F3O4/c1-11(2)21(28-18-10-13-8-16(18)15-5-3-4-14(13)15)29-19-9-12(20(26)27)6-7-17(19)22(23,24)25/h6-7,9,11,13-16,18,21H,3-5,8,10H2,1-2H3,(H,26,27)/p-1
InChIKeyJEXXVBMOCALXLD-UHFFFAOYSA-M
MW411.44 g/mol
LogP4.27
Rot. Bonds6

About 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate

3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate (PubChem CID 170686302) has the molecular formula C22H26F3O4- and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
PubChem CID170686302
Molecular FormulaC22H26F3O4-
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)C(Oc1cc(C(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C22H27F3O4/c1-11(2)21(28-18-10-13-8-16(18)15-5-3-4-14(13)15)29-19-9-12(20(26)27)6-7-17(19)22(23,24)25/h6-7,9,11,13-16,18,21H,3-5,8,10H2,1-2H3,(H,26,27)/p-1
InChIKeyJEXXVBMOCALXLD-UHFFFAOYSA-M
XLogP4.27
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-(Trifluoromethyl)phenyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 68211725
Ethyl4-[3-oxo-6-(4-trifluoromethylphenyl)indan-5-yloxy]butyrate
CID 69051916
[5,5,5-Trifluoro-2-[4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethoxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate
CID 90369638
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134463754
(1,7-Dimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134467380
3-Cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383506
2,2-Difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383525
2,2-Difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoic acid
CID 156383558
2,2-difluoro-3-[4-[2-methyl-1-[[(1R)-8-tricyclo[5.2.1.02,6]decanyl]oxy]propoxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156383759
2,2-Difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoic acid
CID 156383834
2,2-Difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxypentanoic acid
CID 156384005
3-[4-[(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoic acid
CID 156384009

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
The IUPAC name of 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate (CID 170686302) is 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
The canonical SMILES for 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate is CC(C)C(Oc1cc(C(=O)[O-])ccc1C(F)(F)F)OC1CC2CC1C1CCCC21.
What is the InChIKey of 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
The InChIKey is JEXXVBMOCALXLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27F3O4/c1-11(2)21(28-18-10-13-8-16(18)15-5-3-4-14(13)15)29-19-9-12(20(26)27)6-7-17(19)22(23,24)25/h6-7,9,11,13-16,18,21H,3-5,8,10H2,1-2H3,(H,26,27)/p-1.
What are the key properties of 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate?
3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate has a molecular weight of 411.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170686302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).