4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid

C10H8ClFO4 — CID 59192517

IUPAC4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(Cl)c(F)c1O
InChIInChI=1S/C10H8ClFO4/c11-6-2-1-5(10(16)9(6)12)7(13)3-4-8(14)15/h1-2,16H,3-4H2,(H,14,15)
InChIKeyCWRJMVNJYJBTHV-UHFFFAOYSA-N
MW246.62 g/mol
LogP2.23
Rot. Bonds4

About 4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid

4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid (PubChem CID 59192517) has the molecular formula C10H8ClFO4 and a molecular weight of 246.62 g/mol. Its IUPAC name is 4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid
PubChem CID59192517
Molecular FormulaC10H8ClFO4
Molecular Weight246.62 g/mol
Exact Mass246.01
IUPAC Name4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ccc(Cl)c(F)c1O
InChIInChI=1S/C10H8ClFO4/c11-6-2-1-5(10(16)9(6)12)7(13)3-4-8(14)15/h1-2,16H,3-4H2,(H,14,15)
InChIKeyCWRJMVNJYJBTHV-UHFFFAOYSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.62
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid (CID 59192517) is 4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ccc(Cl)c(F)c1O.
What is the InChIKey of 4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid?
The InChIKey is CWRJMVNJYJBTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO4/c11-6-2-1-5(10(16)9(6)12)7(13)3-4-8(14)15/h1-2,16H,3-4H2,(H,14,15).
What are the key properties of 4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid?
4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid has a molecular weight of 246.62 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 59192517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).