2-(4-chlorophenoxy)propanoate

C9H8ClO3- — CID 4556388

IUPAC2-(4-chlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/p-1
InChIKeyDKHJWWRYTONYHB-UHFFFAOYSA-M
MW199.61 g/mol
LogP0.86
Rot. Bonds3

About 2-(4-chlorophenoxy)propanoate

2-(4-chlorophenoxy)propanoate (PubChem CID 4556388) has the molecular formula C9H8ClO3- and a molecular weight of 199.61 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)propanoate
PubChem CID4556388
Molecular FormulaC9H8ClO3-
Molecular Weight199.61 g/mol
Exact Mass199.02
IUPAC Name2-(4-chlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/p-1
InChIKeyDKHJWWRYTONYHB-UHFFFAOYSA-M
XLogP0.86
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.61
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-methylphenoxy)propanoate
CID 6988515
2-(4-tert-butylphenoxy)propanoate
CID 71431991
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
sodium 2-chloro-2-(4-chlorophenoxy)acetate
CID 53400621
2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 22590912
2-(3,4-dimethylphenoxy)propanoate
CID 4744716
(3R)-3-[4-(4-chlorobenzoyl)phenoxy]butan-2-one
CID 94185711
(2S)-2-(4-chlorophenoxy)-1-phenylpropan-1-one
CID 94165642
(2S)-2-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenoxy]propanoate
CID 8024119
2-(4-chlorophenoxy)-N-(3-methylbutan-2-yl)propanamide
CID 133249921
2-(4-dimethoxyphosphoryloxyphenoxy)propanoate
CID 57363896
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)propanoate?
The IUPAC name of 2-(4-chlorophenoxy)propanoate (CID 4556388) is 2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for 2-(4-chlorophenoxy)propanoate?
The canonical SMILES for 2-(4-chlorophenoxy)propanoate is CC(Oc1ccc(Cl)cc1)C(=O)[O-].
What is the InChIKey of 2-(4-chlorophenoxy)propanoate?
The InChIKey is DKHJWWRYTONYHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/p-1.
What are the key properties of 2-(4-chlorophenoxy)propanoate?
2-(4-chlorophenoxy)propanoate has a molecular weight of 199.61 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 4556388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).