4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate

C78H81F15O18 — CID 157092750

IUPAC4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate
SMILESC=Cc1ccc(CCCCOC(=O)C(O)C(F)(F)F)cc1.C=Cc1ccc(CCCOC(=O)C(O)C(F)(F)F)cc1.C=Cc1ccc(CCOC(=O)C(O)C(F)(F)F)cc1.C=Cc1ccc(COC(=O)C(C)O)cc1.C=Cc1cccc(COC(=O)C(O)C(F)(F)F)c1.C=Cc1ccccc1COC(=O)C(O)C(F)(F)F
InChIInChI=1S/C15H17F3O3.C14H15F3O3.C13H13F3O3.2C12H11F3O3.C12H14O3/c1-2-11-6-8-12(9-7-11)5-3-4-10-21-14(20)13(19)15(16,17)18;1-2-10-5-7-11(8-6-10)4-3-9-20-13(19)12(18)14(15,16)17;1-2-9-3-5-10(6-4-9)7-8-19-12(18)11(17)13(14,15)16;1-2-8-4-3-5-9(6-8)7-18-11(17)10(16)12(13,14)15;1-2-8-5-3-4-6-9(8)7-18-11(17)10(16)12(13,14)15;1-3-10-4-6-11(7-5-10)8-15-12(14)9(2)13/h2,6-9,13,19H,1,3-5,10H2;2,5-8,12,18H,1,3-4,9H2;2-6,11,17H,1,7-8H2;2*2-6,10,16H,1,7H2;3-7,9,13H,1,8H2,2H3
InChIKeyAEVVUGXZDZGKEO-UHFFFAOYSA-N
MW1591.46 g/mol
LogP14.53
Rot. Bonds30

About 4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate

4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 157092750) has the molecular formula C78H81F15O18 and a molecular weight of 1591.46 g/mol. Its IUPAC name is 4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Name4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID157092750
Molecular FormulaC78H81F15O18
Molecular Weight1591.46 g/mol
Exact Mass1590.52
IUPAC Name4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate
SMILESC=Cc1ccc(CCCCOC(=O)C(O)C(F)(F)F)cc1.C=Cc1ccc(CCCOC(=O)C(O)C(F)(F)F)cc1.C=Cc1ccc(CCOC(=O)C(O)C(F)(F)F)cc1.C=Cc1ccc(COC(=O)C(C)O)cc1.C=Cc1cccc(COC(=O)C(O)C(F)(F)F)c1.C=Cc1ccccc1COC(=O)C(O)C(F)(F)F
InChIInChI=1S/C15H17F3O3.C14H15F3O3.C13H13F3O3.2C12H11F3O3.C12H14O3/c1-2-11-6-8-12(9-7-11)5-3-4-10-21-14(20)13(19)15(16,17)18;1-2-10-5-7-11(8-6-10)4-3-9-20-13(19)12(18)14(15,16)17;1-2-9-3-5-10(6-4-9)7-8-19-12(18)11(17)13(14,15)16;1-2-8-4-3-5-9(6-8)7-18-11(17)10(16)12(13,14)15;1-2-8-5-3-4-6-9(8)7-18-11(17)10(16)12(13,14)15;1-3-10-4-6-11(7-5-10)8-15-12(14)9(2)13/h2,6-9,13,19H,1,3-5,10H2;2,5-8,12,18H,1,3-4,9H2;2-6,11,17H,1,7-8H2;2*2-6,10,16H,1,7H2;3-7,9,13H,1,8H2,2H3
InChIKeyAEVVUGXZDZGKEO-UHFFFAOYSA-N
XLogP14.53
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001591.46
LogP ≤ 514.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of 4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate (CID 157092750) is 4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for 4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for 4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate is C=Cc1ccc(CCCCOC(=O)C(O)C(F)(F)F)cc1.C=Cc1ccc(CCCOC(=O)C(O)C(F)(F)F)cc1.C=Cc1ccc(CCOC(=O)C(O)C(F)(F)F)cc1.C=Cc1ccc(COC(=O)C(C)O)cc1.C=Cc1cccc(COC(=O)C(O)C(F)(F)F)c1.C=Cc1ccccc1COC(=O)C(O)C(F)(F)F.
What is the InChIKey of 4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is AEVVUGXZDZGKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3.C14H15F3O3.C13H13F3O3.2C12H11F3O3.C12H14O3/c1-2-11-6-8-12(9-7-11)5-3-4-10-21-14(20)13(19)15(16,17)18;1-2-10-5-7-11(8-6-10)4-3-9-20-13(19)12(18)14(15,16)17;1-2-9-3-5-10(6-4-9)7-8-19-12(18)11(17)13(14,15)16;1-2-8-4-3-5-9(6-8)7-18-11(17)10(16)12(13,14)15;1-2-8-5-3-4-6-9(8)7-18-11(17)10(16)12(13,14)15;1-3-10-4-6-11(7-5-10)8-15-12(14)9(2)13/h2,6-9,13,19H,1,3-5,10H2;2,5-8,12,18H,1,3-4,9H2;2-6,11,17H,1,7-8H2;2*2-6,10,16H,1,7H2;3-7,9,13H,1,8H2,2H3.
What are the key properties of 4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate?
4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 1591.46 g/mol, XLogP of 14.53, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenylphenyl)butyl 3,3,3-trifluoro-2-hydroxypropanoate;2-(4-ethenylphenyl)ethyl 3,3,3-trifluoro-2-hydroxypropanoate;(4-ethenylphenyl)methyl 2-hydroxypropanoate;(2-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;(3-ethenylphenyl)methyl 3,3,3-trifluoro-2-hydroxypropanoate;3-(4-ethenylphenyl)propyl 3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 157092750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).