3-acetyloxy-2-(4-chlorophenoxy)propanoic acid

C11H11ClO5 — CID 172798358

IUPAC3-acetyloxy-2-(4-chlorophenoxy)propanoic acid
SMILESCC(=O)OCC(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H11ClO5/c1-7(13)16-6-10(11(14)15)17-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,14,15)
InChIKeyQNAFDUIJSNCYEQ-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.74
Rot. Bonds5

About 3-acetyloxy-2-(4-chlorophenoxy)propanoic acid

3-acetyloxy-2-(4-chlorophenoxy)propanoic acid (PubChem CID 172798358) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 3-acetyloxy-2-(4-chlorophenoxy)propanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-(4-chlorophenoxy)propanoic acid
PubChem CID172798358
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name3-acetyloxy-2-(4-chlorophenoxy)propanoic acid
SMILESCC(=O)OCC(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H11ClO5/c1-7(13)16-6-10(11(14)15)17-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,14,15)
InChIKeyQNAFDUIJSNCYEQ-UHFFFAOYSA-N
XLogP1.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorophenoxy)phenoxy]propyl acetate
CID 54569126
2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
CID 112518417
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776
2-(4-chlorophenoxy)-3-(4-hydroxyphenyl)propanoic acid
CID 91594906
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100537024
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069
2-(4-chlorophenoxy)-3-(4-propylphenyl)propanoic acid
CID 44589957
2-(4-chloro-2-methylphenoxy)-4-(4-chlorophenoxy)pentanedioic acid
CID 90997814
3-methoxy-2-(4-propan-2-ylphenoxy)propanoic acid
CID 103223931
(2S)-2-(4-chlorophenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535737

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-(4-chlorophenoxy)propanoic acid?
The IUPAC name of 3-acetyloxy-2-(4-chlorophenoxy)propanoic acid (CID 172798358) is 3-acetyloxy-2-(4-chlorophenoxy)propanoic acid.
What is the SMILES notation for 3-acetyloxy-2-(4-chlorophenoxy)propanoic acid?
The canonical SMILES for 3-acetyloxy-2-(4-chlorophenoxy)propanoic acid is CC(=O)OCC(Oc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 3-acetyloxy-2-(4-chlorophenoxy)propanoic acid?
The InChIKey is QNAFDUIJSNCYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-7(13)16-6-10(11(14)15)17-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,14,15).
What are the key properties of 3-acetyloxy-2-(4-chlorophenoxy)propanoic acid?
3-acetyloxy-2-(4-chlorophenoxy)propanoic acid has a molecular weight of 258.66 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-(4-chlorophenoxy)propanoic acid is sourced from PubChem (CID 172798358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).