5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid

C16H13F3O5 — CID 156779547

IUPAC5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid
SMILESC=CCc1ccc(OCc2ccc(C(=O)O)o2)c(OC(F)(F)F)c1
InChIInChI=1S/C16H13F3O5/c1-2-3-10-4-6-12(14(8-10)24-16(17,18)19)22-9-11-5-7-13(23-11)15(20)21/h2,4-8H,1,3,9H2,(H,20,21)
InChIKeyQYKLXVZRRABQGR-UHFFFAOYSA-N
MW342.27 g/mol
LogP4.18
Rot. Bonds7

About 5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid

5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 156779547) has the molecular formula C16H13F3O5 and a molecular weight of 342.27 g/mol. Its IUPAC name is 5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid
PubChem CID156779547
Molecular FormulaC16H13F3O5
Molecular Weight342.27 g/mol
Exact Mass342.07
IUPAC Name5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid
SMILESC=CCc1ccc(OCc2ccc(C(=O)O)o2)c(OC(F)(F)F)c1
InChIInChI=1S/C16H13F3O5/c1-2-3-10-4-6-12(14(8-10)24-16(17,18)19)22-9-11-5-7-13(23-11)15(20)21/h2,4-8H,1,3,9H2,(H,20,21)
InChIKeyQYKLXVZRRABQGR-UHFFFAOYSA-N
XLogP4.18
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-tert-butyl-4-ethylphenoxy)methyl]furan-2-carboxylic acid
CID 7138841
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
2-[2-(carboxymethoxy)-4-prop-2-enylphenoxy]acetic acid
CID 67378095
5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid
CID 4681812
5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
CID 20993310
5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylic acid
CID 725870
5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63316722
5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 919086
5-[(2-iodophenoxy)methyl]furan-2-carboxylic acid
CID 43479555
5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390891
4-prop-2-enoxy-3-(trifluoromethoxy)aniline
CID 68685743
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878

Frequently Asked Questions

What is the IUPAC name of 5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid (CID 156779547) is 5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid is C=CCc1ccc(OCc2ccc(C(=O)O)o2)c(OC(F)(F)F)c1.
What is the InChIKey of 5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is QYKLXVZRRABQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O5/c1-2-3-10-4-6-12(14(8-10)24-16(17,18)19)22-9-11-5-7-13(23-11)15(20)21/h2,4-8H,1,3,9H2,(H,20,21).
What are the key properties of 5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid?
5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 342.27 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-prop-2-enyl-2-(trifluoromethoxy)phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 156779547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).