methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate

C15H17F3O5 — CID 162580031

IUPACmethyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate
SMILESCOC(=O)/C(=C\CC(O)OC)Oc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C15H17F3O5/c1-21-13(19)8-7-12(14(20)22-2)23-11-5-3-10(4-6-11)9-15(16,17)18/h3-7,13,19H,8-9H2,1-2H3/b12-7+
InChIKeyQFYJAKHMAUZBRR-KPKJPENVSA-N
MW334.29 g/mol
LogP2.58
Rot. Bonds7

About methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate

methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate (PubChem CID 162580031) has the molecular formula C15H17F3O5 and a molecular weight of 334.29 g/mol. Its IUPAC name is methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate
PubChem CID162580031
Molecular FormulaC15H17F3O5
Molecular Weight334.29 g/mol
Exact Mass334.10
IUPAC Namemethyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate
SMILESCOC(=O)/C(=C\CC(O)OC)Oc1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C15H17F3O5/c1-21-13(19)8-7-12(14(20)22-2)23-11-5-3-10(4-6-11)9-15(16,17)18/h3-7,13,19H,8-9H2,1-2H3/b12-7+
InChIKeyQFYJAKHMAUZBRR-KPKJPENVSA-N
XLogP2.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
CID 132597599
[4-(4-methoxycarbonyloxyphenoxy)phenyl] methyl carbonate
CID 22123751
N-[(3Z,5Z)-2-methoxy-5-methylocta-3,5-dien-3-yl]-N-methyl-4-(2,2,2-trifluoroethyl)aniline
CID 176921471
[4-(2,2,2-trifluoroethyl)phenyl] hydrogen sulfite
CID 70007754
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84705639
methyl 4-(4-ethoxyphenoxy)-2-ethylbut-2-enoate
CID 77100339
methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
CID 91749157
1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
CID 71056612
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate?
The IUPAC name of methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate (CID 162580031) is methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate?
The canonical SMILES for methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate is COC(=O)/C(=C\CC(O)OC)Oc1ccc(CC(F)(F)F)cc1.
What is the InChIKey of methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate?
The InChIKey is QFYJAKHMAUZBRR-KPKJPENVSA-N. The full InChI is InChI=1S/C15H17F3O5/c1-21-13(19)8-7-12(14(20)22-2)23-11-5-3-10(4-6-11)9-15(16,17)18/h3-7,13,19H,8-9H2,1-2H3/b12-7+.
What are the key properties of methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate?
methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate has a molecular weight of 334.29 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-hydroxy-5-methoxy-2-[4-(2,2,2-trifluoroethyl)phenoxy]pent-2-enoate is sourced from PubChem (CID 162580031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).