3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid

C13H13F3O5 — CID 77100285

IUPAC3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(OCCOC(F)(F)F)c1
InChIInChI=1S/C13H13F3O5/c1-19-10-4-2-9(3-5-12(17)18)11(8-10)20-6-7-21-13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyWCEKGIXYDBYTSW-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.71
Rot. Bonds7

About 3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid

3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 77100285) has the molecular formula C13H13F3O5 and a molecular weight of 306.24 g/mol. Its IUPAC name is 3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID77100285
Molecular FormulaC13H13F3O5
Molecular Weight306.24 g/mol
Exact Mass306.07
IUPAC Name3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(OCCOC(F)(F)F)c1
InChIInChI=1S/C13H13F3O5/c1-19-10-4-2-9(3-5-12(17)18)11(8-10)20-6-7-21-13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyWCEKGIXYDBYTSW-UHFFFAOYSA-N
XLogP2.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(3,4-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683689
3-[2-(2-cyclopropylethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77073969
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22683597
1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone
CID 82001830
3-[2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20993694
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
3-[4-methoxy-2-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
CID 77016425
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
3-[2-(cyclopentylmethoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 76898220
(E)-3-[2-(2-fluoroethoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 80694777
3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 76954491

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid (CID 77100285) is 3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(OCCOC(F)(F)F)c1.
What is the InChIKey of 3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is WCEKGIXYDBYTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5/c1-19-10-4-2-9(3-5-12(17)18)11(8-10)20-6-7-21-13(14,15)16/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 306.24 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77100285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).