ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate

C18H21F3O5 — CID 118201375

IUPACethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate
SMILESC/C=C/C(CC(=O)OCC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H21F3O5/c1-4-9-14(12-15(22)25-5-2)26-16(23)17(24-3,18(19,20)21)13-10-7-6-8-11-13/h4,6-11,14H,5,12H2,1-3H3/b9-4+/t14?,17-/m1/s1
InChIKeyUHHIHEISJNMPCP-CXDTWDMOSA-N
MW374.36 g/mol
LogP3.53
Rot. Bonds8

About ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate

ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate (PubChem CID 118201375) has the molecular formula C18H21F3O5 and a molecular weight of 374.36 g/mol. Its IUPAC name is ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate
PubChem CID118201375
Molecular FormulaC18H21F3O5
Molecular Weight374.36 g/mol
Exact Mass374.13
IUPAC Nameethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate
SMILESC/C=C/C(CC(=O)OCC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H21F3O5/c1-4-9-14(12-15(22)25-5-2)26-16(23)17(24-3,18(19,20)21)13-10-7-6-8-11-13/h4,6-11,14H,5,12H2,1-3H3/b9-4+/t14?,17-/m1/s1
InChIKeyUHHIHEISJNMPCP-CXDTWDMOSA-N
XLogP3.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid
CID 70371881
[(E,5S)-7-phenyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46915248
diethyl 2-[(E,5S)-4-methyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhex-3-enyl]propanedioate
CID 10791171
[3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10794581
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
ethyl (2S,3R)-4,4,4-trifluoro-3-hydroxy-3-(phenylmethoxymethyl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybutanoate
CID 11699471
potassium (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102071595
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate?
The IUPAC name of ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate (CID 118201375) is ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate?
The canonical SMILES for ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate is C/C=C/C(CC(=O)OCC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate?
The InChIKey is UHHIHEISJNMPCP-CXDTWDMOSA-N. The full InChI is InChI=1S/C18H21F3O5/c1-4-9-14(12-15(22)25-5-2)26-16(23)17(24-3,18(19,20)21)13-10-7-6-8-11-13/h4,6-11,14H,5,12H2,1-3H3/b9-4+/t14?,17-/m1/s1.
What are the key properties of ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate?
ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate has a molecular weight of 374.36 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate is sourced from PubChem (CID 118201375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).