2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid

C17H14Cl2O6 — CID 154167091

IUPAC2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(Oc1ccc(Cl)cc1)(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H14Cl2O6/c1-2-23-16(22)17(15(20)21,24-13-7-3-11(18)4-8-13)25-14-9-5-12(19)6-10-14/h3-10H,2H2,1H3,(H,20,21)
InChIKeyJRGXONPTQBRIPY-UHFFFAOYSA-N
MW385.20 g/mol
LogP3.80
Rot. Bonds7

About 2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid

2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid (PubChem CID 154167091) has the molecular formula C17H14Cl2O6 and a molecular weight of 385.20 g/mol. Its IUPAC name is 2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
PubChem CID154167091
Molecular FormulaC17H14Cl2O6
Molecular Weight385.20 g/mol
Exact Mass384.02
IUPAC Name2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(Oc1ccc(Cl)cc1)(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H14Cl2O6/c1-2-23-16(22)17(15(20)21,24-13-7-3-11(18)4-8-13)25-14-9-5-12(19)6-10-14/h3-10H,2H2,1H3,(H,20,21)
InChIKeyJRGXONPTQBRIPY-UHFFFAOYSA-N
XLogP3.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-propylpentanoate
CID 141284185
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid
CID 70081540
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
CID 131878857
CID 131878857
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
1-O-[(4-chlorophenyl)methyl] 3-O-ethyl 2,2-diethylpropanedioate
CID 91712632
1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene
CID 118144711
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974766

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid (CID 154167091) is 2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(Oc1ccc(Cl)cc1)(Oc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid?
The InChIKey is JRGXONPTQBRIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O6/c1-2-23-16(22)17(15(20)21,24-13-7-3-11(18)4-8-13)25-14-9-5-12(19)6-10-14/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of 2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid?
2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid has a molecular weight of 385.20 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 154167091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).