2-(2-chlorophenoxy)propanedioate

C9H5ClO5-2 — CID 19095840

IUPAC2-(2-chlorophenoxy)propanedioate
SMILESO=C([O-])C(Oc1ccccc1Cl)C(=O)[O-]
InChIInChI=1S/C9H7ClO5/c10-5-3-1-2-4-6(5)15-7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)/p-2
InChIKeyAOCMWWIVHGIEBF-UHFFFAOYSA-L
MW228.59 g/mol
LogP-1.41
Rot. Bonds4

About 2-(2-chlorophenoxy)propanedioate

2-(2-chlorophenoxy)propanedioate (PubChem CID 19095840) has the molecular formula C9H5ClO5-2 and a molecular weight of 228.59 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)propanedioate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)propanedioate
PubChem CID19095840
Molecular FormulaC9H5ClO5-2
Molecular Weight228.59 g/mol
Exact Mass227.98
IUPAC Name2-(2-chlorophenoxy)propanedioate
SMILESO=C([O-])C(Oc1ccccc1Cl)C(=O)[O-]
InChIInChI=1S/C9H7ClO5/c10-5-3-1-2-4-6(5)15-7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)/p-2
InChIKeyAOCMWWIVHGIEBF-UHFFFAOYSA-L
XLogP-1.41
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.59
LogP ≤ 5-1.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-chlorophenoxy)butanoate
CID 7268784
(2R)-2-(2-chlorophenoxy)butanoate
CID 7022542
2-(2-chlorophenoxy)-2-fluoroacetic acid
CID 79356644
(2S)-3-amino-2-(2-chlorophenoxy)propanoic acid
CID 16730463
(2S)-2-(2-chlorophenoxy)-1-(4-chlorophenyl)propan-1-one
CID 891501
(2-chlorophenyl) nitrate
CID 141071843
methyl 2-(2-chlorophenoxy)-2-phenylacetate
CID 102391876
2-(2-chlorophenoxy)butanoyl chloride
CID 13239462
2-(2-chlorophenoxy)pentan-3-one
CID 64866523
N-carbamoyl-2,2-bis(2-chlorophenoxy)acetamide
CID 70586663
1-chloro-2-propan-2-yloxybenzene;ethane
CID 143368114
1-(2-chlorophenoxy)ethyl 4-hydroxybenzoate
CID 174499902

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)propanedioate?
The IUPAC name of 2-(2-chlorophenoxy)propanedioate (CID 19095840) is 2-(2-chlorophenoxy)propanedioate.
What is the SMILES notation for 2-(2-chlorophenoxy)propanedioate?
The canonical SMILES for 2-(2-chlorophenoxy)propanedioate is O=C([O-])C(Oc1ccccc1Cl)C(=O)[O-].
What is the InChIKey of 2-(2-chlorophenoxy)propanedioate?
The InChIKey is AOCMWWIVHGIEBF-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7ClO5/c10-5-3-1-2-4-6(5)15-7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)/p-2.
What are the key properties of 2-(2-chlorophenoxy)propanedioate?
2-(2-chlorophenoxy)propanedioate has a molecular weight of 228.59 g/mol, XLogP of -1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)propanedioate is sourced from PubChem (CID 19095840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).