(4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C24H26F6O4 — CID 90208511

IUPAC(4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESC=Cc1ccc(COC(=O)C(OCOC2C3CC4CC(C3)CC2C4)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H26F6O4/c1-2-14-3-5-15(6-4-14)12-32-21(31)22(23(25,26)27,24(28,29)30)34-13-33-20-18-8-16-7-17(10-18)11-19(20)9-16/h2-6,16-20H,1,7-13H2
InChIKeyQGJMVMZLMWSXHF-UHFFFAOYSA-N
MW492.46 g/mol
LogP6.05
Rot. Bonds8

About (4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

(4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 90208511) has the molecular formula C24H26F6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID90208511
Molecular FormulaC24H26F6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name(4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESC=Cc1ccc(COC(=O)C(OCOC2C3CC4CC(C3)CC2C4)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H26F6O4/c1-2-14-3-5-15(6-4-14)12-32-21(31)22(23(25,26)27,24(28,29)30)34-13-33-20-18-8-16-7-17(10-18)11-19(20)9-16/h2-6,16-20H,1,7-13H2
InChIKeyQGJMVMZLMWSXHF-UHFFFAOYSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 56.05
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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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of (4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 90208511) is (4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for (4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for (4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is C=Cc1ccc(COC(=O)C(OCOC2C3CC4CC(C3)CC2C4)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is QGJMVMZLMWSXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O4/c1-2-14-3-5-15(6-4-14)12-32-21(31)22(23(25,26)27,24(28,29)30)34-13-33-20-18-8-16-7-17(10-18)11-19(20)9-16/h2-6,16-20H,1,7-13H2.
What are the key properties of (4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
(4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 492.46 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 2-(2-adamantyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 90208511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).