ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

C16H19F3O3 — CID 102589699

IUPACethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(CC)cc1
InChIInChI=1S/C16H19F3O3/c1-4-12-6-8-13(9-7-12)11(3)10-15(21,16(17,18)19)14(20)22-5-2/h6-9,21H,3-5,10H2,1-2H3/t15-/m1/s1
InChIKeyXXXLPFWEUCIGOF-OAHLLOKOSA-N
MW316.32 g/mol
LogP3.51
Rot. Bonds6

About ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (PubChem CID 102589699) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
PubChem CID102589699
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Nameethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(CC)cc1
InChIInChI=1S/C16H19F3O3/c1-4-12-6-8-13(9-7-12)11(3)10-15(21,16(17,18)19)14(20)22-5-2/h6-9,21H,3-5,10H2,1-2H3/t15-/m1/s1
InChIKeyXXXLPFWEUCIGOF-OAHLLOKOSA-N
XLogP3.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (CID 102589699) is ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is C=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(CC)cc1.
What is the InChIKey of ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is XXXLPFWEUCIGOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19F3O3/c1-4-12-6-8-13(9-7-12)11(3)10-15(21,16(17,18)19)14(20)22-5-2/h6-9,21H,3-5,10H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 316.32 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 102589699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).