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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Related Compounds

ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
CID 162536869
ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
CID 162537757
ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate
CID 134964588
ethyl 4-(3-methylbut-3-enyl)benzoate
CID 24721809
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate
CID 154730109
4-ethylbenzoic acid;formaldehyde
CID 155718391
4-ethyl-N'-[(3R)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide
CID 9088080
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
ethyl 4-(2-fluoroprop-2-enoyl)benzoate
CID 11253028

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).