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

C19H22F6O4 — CID 90208501

IUPAC(4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESC=Cc1ccc(COC(=O)C(OCOCC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H22F6O4/c1-5-13-6-8-14(9-7-13)10-28-15(26)17(18(20,21)22,19(23,24)25)29-12-27-11-16(2,3)4/h5-9H,1,10-12H2,2-4H3
InChIKeyBAOIWBMRWHZHCM-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.27
Rot. Bonds8

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

(4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 90208501) has the molecular formula C19H22F6O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID90208501
Molecular FormulaC19H22F6O4
Molecular Weight428.37 g/mol
Exact Mass428.14
IUPAC Name(4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESC=Cc1ccc(COC(=O)C(OCOCC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H22F6O4/c1-5-13-6-8-14(9-7-13)10-28-15(26)17(18(20,21)22,19(23,24)25)29-12-27-11-16(2,3)4/h5-9H,1,10-12H2,2-4H3
InChIKeyBAOIWBMRWHZHCM-UHFFFAOYSA-N
XLogP5.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of (4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 90208501) is (4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for (4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for (4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is C=Cc1ccc(COC(=O)C(OCOCC(C)(C)C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is BAOIWBMRWHZHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O4/c1-5-13-6-8-14(9-7-13)10-28-15(26)17(18(20,21)22,19(23,24)25)29-12-27-11-16(2,3)4/h5-9H,1,10-12H2,2-4H3.
What are the key properties of (4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
(4-ethenylphenyl)methyl 2-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 428.37 g/mol, XLogP of 5.27, 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-(2,2-dimethylpropoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 90208501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).