phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate

C27H29F3O4 — CID 177111763

IUPACphenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C27H29F3O4/c1-26(2,33-23-15-17-13-21(23)20-10-6-9-19(17)20)34-24-14-16(11-12-22(24)27(28,29)30)25(31)32-18-7-4-3-5-8-18/h3-5,7-8,11-12,14,17,19-21,23H,6,9-10,13,15H2,1-2H3
InChIKeyFTDMEOCQOBFAOQ-UHFFFAOYSA-N
MW474.52 g/mol
LogP6.88
Rot. Bonds6

About phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate

phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate (PubChem CID 177111763) has the molecular formula C27H29F3O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namephenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate
PubChem CID177111763
Molecular FormulaC27H29F3O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Namephenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate
SMILESCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1C(F)(F)F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C27H29F3O4/c1-26(2,33-23-15-17-13-21(23)20-10-6-9-19(17)20)34-24-14-16(11-12-22(24)27(28,29)30)25(31)32-18-7-4-3-5-8-18/h3-5,7-8,11-12,14,17,19-21,23H,6,9-10,13,15H2,1-2H3
InChIKeyFTDMEOCQOBFAOQ-UHFFFAOYSA-N
XLogP6.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yloxy]-4-(trifluoromethyl)benzoate
CID 177112139
phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate
CID 177111714
phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111177
phenyl 3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111843
phenyl 3-[(8-ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111243
phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111339
phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111648
phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
CID 177111730
3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid
CID 170686261
bis(diphenyl benzene-1,3-dicarboxylate);ethane;methane;propan-2-yloxybenzene;bis(tricyclo[5.2.1.02,6]decane)
CID 160756595
phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate
CID 177112008
phenyl 4-tert-butyl-3-methylbenzoate
CID 130395625

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate?
The IUPAC name of phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate (CID 177111763) is phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate?
The canonical SMILES for phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate is CC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1C(F)(F)F)OC1CC2CC1C1CCCC21.
What is the InChIKey of phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate?
The InChIKey is FTDMEOCQOBFAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O4/c1-26(2,33-23-15-17-13-21(23)20-10-6-9-19(17)20)34-24-14-16(11-12-22(24)27(28,29)30)25(31)32-18-7-4-3-5-8-18/h3-5,7-8,11-12,14,17,19-21,23H,6,9-10,13,15H2,1-2H3.
What are the key properties of phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate?
phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate has a molecular weight of 474.52 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 177111763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).