2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid

C13H12F2O5 — CID 79888128

IUPAC2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid
SMILESCCC(Oc1c(F)cc(C=CC(=O)O)cc1F)C(=O)O
InChIInChI=1S/C13H12F2O5/c1-2-10(13(18)19)20-12-8(14)5-7(6-9(12)15)3-4-11(16)17/h3-6,10H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyJZQMCKIAAZVRLX-UHFFFAOYSA-N
MW286.23 g/mol
LogP2.30
Rot. Bonds6

About 2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid

2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid (PubChem CID 79888128) has the molecular formula C13H12F2O5 and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid
PubChem CID79888128
Molecular FormulaC13H12F2O5
Molecular Weight286.23 g/mol
Exact Mass286.07
IUPAC Name2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid
SMILESCCC(Oc1c(F)cc(C=CC(=O)O)cc1F)C(=O)O
InChIInChI=1S/C13H12F2O5/c1-2-10(13(18)19)20-12-8(14)5-7(6-9(12)15)3-4-11(16)17/h3-6,10H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyJZQMCKIAAZVRLX-UHFFFAOYSA-N
XLogP2.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 52.30
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-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79887974
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid
CID 104666587
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid
CID 175150894
3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 76977017
3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid
CID 54312712
(E)-3-[2-(1-amino-1-oxobutan-2-yl)oxy-3-fluorophenyl]prop-2-enoic acid
CID 112614291
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
CID 79887511
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
3-[4-(dipropylamino)-3,5-difluorophenyl]prop-2-enoic acid
CID 76997994
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid (CID 79888128) is 2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid is CCC(Oc1c(F)cc(C=CC(=O)O)cc1F)C(=O)O.
What is the InChIKey of 2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid?
The InChIKey is JZQMCKIAAZVRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O5/c1-2-10(13(18)19)20-12-8(14)5-7(6-9(12)15)3-4-11(16)17/h3-6,10H,2H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid?
2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid has a molecular weight of 286.23 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 79888128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).