(4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate

C18H20F6O4 — CID 90208500

IUPAC(4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate
SMILESC=Cc1ccc(COC(=O)C(OC(OC)C(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H20F6O4/c1-5-12-6-8-13(9-7-12)10-27-15(25)16(17(19,20)21,18(22,23)24)28-14(26-4)11(2)3/h5-9,11,14H,1,10H2,2-4H3
InChIKeyJRDYLTFHQQLNAY-UHFFFAOYSA-N
MW414.34 g/mol
LogP4.88
Rot. Bonds8

About (4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate

(4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate (PubChem CID 90208500) has the molecular formula C18H20F6O4 and a molecular weight of 414.34 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate
PubChem CID90208500
Molecular FormulaC18H20F6O4
Molecular Weight414.34 g/mol
Exact Mass414.13
IUPAC Name(4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate
SMILESC=Cc1ccc(COC(=O)C(OC(OC)C(C)C)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H20F6O4/c1-5-12-6-8-13(9-7-12)10-27-15(25)16(17(19,20)21,18(22,23)24)28-14(26-4)11(2)3/h5-9,11,14H,1,10H2,2-4H3
InChIKeyJRDYLTFHQQLNAY-UHFFFAOYSA-N
XLogP4.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate?
The IUPAC name of (4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate (CID 90208500) is (4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate.
What is the SMILES notation for (4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate?
The canonical SMILES for (4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate is C=Cc1ccc(COC(=O)C(OC(OC)C(C)C)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate?
The InChIKey is JRDYLTFHQQLNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O4/c1-5-12-6-8-13(9-7-12)10-27-15(25)16(17(19,20)21,18(22,23)24)28-14(26-4)11(2)3/h5-9,11,14H,1,10H2,2-4H3.
What are the key properties of (4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate?
(4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate has a molecular weight of 414.34 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 90208500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).