3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid

C16H14ClFO4 — CID 70607087

IUPAC3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid
SMILESCC(O)(CC(=O)O)c1ccc(Oc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H14ClFO4/c1-16(21,9-15(19)20)13-7-6-12(8-14(13)18)22-11-4-2-10(17)3-5-11/h2-8,21H,9H2,1H3,(H,19,20)
InChIKeyFBTKQTUBNZSJCN-UHFFFAOYSA-N
MW324.74 g/mol
LogP3.95
Rot. Bonds5

About 3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid

3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid (PubChem CID 70607087) has the molecular formula C16H14ClFO4 and a molecular weight of 324.74 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid
PubChem CID70607087
Molecular FormulaC16H14ClFO4
Molecular Weight324.74 g/mol
Exact Mass324.06
IUPAC Name3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid
SMILESCC(O)(CC(=O)O)c1ccc(Oc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H14ClFO4/c1-16(21,9-15(19)20)13-7-6-12(8-14(13)18)22-11-4-2-10(17)3-5-11/h2-8,21H,9H2,1H3,(H,19,20)
InChIKeyFBTKQTUBNZSJCN-UHFFFAOYSA-N
XLogP3.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid?
The IUPAC name of 3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid (CID 70607087) is 3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid is CC(O)(CC(=O)O)c1ccc(Oc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid?
The InChIKey is FBTKQTUBNZSJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO4/c1-16(21,9-15(19)20)13-7-6-12(8-14(13)18)22-11-4-2-10(17)3-5-11/h2-8,21H,9H2,1H3,(H,19,20).
What are the key properties of 3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid?
3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid has a molecular weight of 324.74 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)-2-fluorophenyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 70607087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).