3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid

C14H15FO5 — CID 107699666

IUPAC3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(F)cc1/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C14H15FO5/c1-14(2,13(18)19)8-20-11-5-4-10(15)7-9(11)3-6-12(16)17/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)/b6-3+
InChIKeyCEMIYFLUZBFBLS-ZZXKWVIFSA-N
MW282.27 g/mol
LogP2.41
Rot. Bonds6

About 3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid

3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid (PubChem CID 107699666) has the molecular formula C14H15FO5 and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
PubChem CID107699666
Molecular FormulaC14H15FO5
Molecular Weight282.27 g/mol
Exact Mass282.09
IUPAC Name3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(F)cc1/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C14H15FO5/c1-14(2,13(18)19)8-20-11-5-4-10(15)7-9(11)3-6-12(16)17/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)/b6-3+
InChIKeyCEMIYFLUZBFBLS-ZZXKWVIFSA-N
XLogP2.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[4-(dimethylamino)-4-oxobutoxy]-5-fluorophenyl]prop-2-enoic acid
CID 107699638
(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 79621088
(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 107699412
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
(E)-3-[5-fluoro-2-(thiophen-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699473
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
3-[2-(1-aminoethyl)-5-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 79629205
(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 107699544
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid (CID 107699666) is 3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(F)cc1/C=C/C(=O)O)C(=O)O.
What is the InChIKey of 3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is CEMIYFLUZBFBLS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H15FO5/c1-14(2,13(18)19)8-20-11-5-4-10(15)7-9(11)3-6-12(16)17/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)/b6-3+.
What are the key properties of 3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid?
3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 282.27 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107699666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).