4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid

C12H12F2O5 — CID 90124119

IUPAC4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCOc1cccc(F)c1F
InChIInChI=1S/C12H12F2O5/c13-8-2-1-3-9(12(8)14)18-6-7-19-11(17)5-4-10(15)16/h1-3H,4-7H2,(H,15,16)
InChIKeyPVXCQVFMHLOFMT-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.75
Rot. Bonds7

About 4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid

4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid (PubChem CID 90124119) has the molecular formula C12H12F2O5 and a molecular weight of 274.22 g/mol. Its IUPAC name is 4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid
PubChem CID90124119
Molecular FormulaC12H12F2O5
Molecular Weight274.22 g/mol
Exact Mass274.07
IUPAC Name4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCOc1cccc(F)c1F
InChIInChI=1S/C12H12F2O5/c13-8-2-1-3-9(12(8)14)18-6-7-19-11(17)5-4-10(15)16/h1-3H,4-7H2,(H,15,16)
InChIKeyPVXCQVFMHLOFMT-UHFFFAOYSA-N
XLogP1.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-difluorophenoxy)butanehydrazide
CID 63568959
5-(2,3-difluorophenoxy)pentanehydrazide
CID 63569509
2-(2,3-difluorophenoxy)ethanamine
CID 63036211
1-[7-(2,3-difluorophenoxy)heptoxy]-2,3-difluorobenzene
CID 71446254
3-(2,3-difluorophenoxy)propan-1-ol
CID 63037951
methyl 2-(2,3-difluorophenoxy)acetate
CID 63037600
6-(2-fluoro-3-methylphenoxy)hexanoic acid
CID 107655017
4-[2-[4-(2-methoxyphenyl)phenoxy]ethoxy]-4-oxobutanoic acid
CID 123896806
2-(2-fluorophenoxy)ethyl 2-(4-fluorophenyl)acetate
CID 78760245
1-[2-(2-chloroethoxy)ethoxy]-2,3-difluorobenzene
CID 63665653
4-(2,3-difluorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 63038347
(2,3-difluorophenyl) carbamate
CID 154511519

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid (CID 90124119) is 4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCCOc1cccc(F)c1F.
What is the InChIKey of 4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid?
The InChIKey is PVXCQVFMHLOFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O5/c13-8-2-1-3-9(12(8)14)18-6-7-19-11(17)5-4-10(15)16/h1-3H,4-7H2,(H,15,16).
What are the key properties of 4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid?
4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid has a molecular weight of 274.22 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-difluorophenoxy)ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 90124119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).