(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid

C14H15F3O3 — CID 83949724

IUPAC(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C14H15F3O3/c1-3-4-9(7-13(18)19)11-8-10(14(15,16)17)5-6-12(11)20-2/h5-8H,3-4H2,1-2H3,(H,18,19)/b9-7+
InChIKeyQEPBIMJRCFWGAM-VQHVLOKHSA-N
MW288.27 g/mol
LogP3.98
Rot. Bonds5

About (E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid

(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid (PubChem CID 83949724) has the molecular formula C14H15F3O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is (E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid
PubChem CID83949724
Molecular FormulaC14H15F3O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid
SMILESCCC/C(=C\C(=O)O)c1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C14H15F3O3/c1-3-4-9(7-13(18)19)11-8-10(14(15,16)17)5-6-12(11)20-2/h5-8H,3-4H2,1-2H3,(H,18,19)/b9-7+
InChIKeyQEPBIMJRCFWGAM-VQHVLOKHSA-N
XLogP3.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 146009309
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
N,N-diethyl-2-methoxy-5-(trifluoromethyl)benzamide
CID 164894117
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009331
(E)-3-(2-ethyl-4-methoxyphenyl)hex-2-enoic acid
CID 83959086
3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid
CID 70408350
(E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid
CID 83958149
(E)-3-(2-fluoro-4,5-dimethylphenyl)hex-2-enoic acid
CID 83957903
2-amino-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 84706087
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid?
The IUPAC name of (E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid (CID 83949724) is (E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid?
The canonical SMILES for (E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid is CCC/C(=C\C(=O)O)c1cc(C(F)(F)F)ccc1OC.
What is the InChIKey of (E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid?
The InChIKey is QEPBIMJRCFWGAM-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H15F3O3/c1-3-4-9(7-13(18)19)11-8-10(14(15,16)17)5-6-12(11)20-2/h5-8H,3-4H2,1-2H3,(H,18,19)/b9-7+.
What are the key properties of (E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid?
(E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid has a molecular weight of 288.27 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methoxy-5-(trifluoromethyl)phenyl]hex-2-enoic acid is sourced from PubChem (CID 83949724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).