ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate

C12H13ClO4 — CID 91634042

IUPACethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C12H13ClO4/c1-3-16-10-6-5-8(7-9(10)13)11(14)12(15)17-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQWUIRYSTFPNENC-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.48
Rot. Bonds5

About ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate

ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate (PubChem CID 91634042) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
PubChem CID91634042
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Nameethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C12H13ClO4/c1-3-16-10-6-5-8(7-9(10)13)11(14)12(15)17-4-2/h5-7H,3-4H2,1-2H3
InChIKeyQWUIRYSTFPNENC-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
CID 82287879
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
3-chloro-4-ethoxybenzoate
CID 6927202
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate
CID 117425254
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
CID 82551579
ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate
CID 142387500
ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
CID 82550718
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate (CID 91634042) is ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(OCC)c(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate?
The InChIKey is QWUIRYSTFPNENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-3-16-10-6-5-8(7-9(10)13)11(14)12(15)17-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate?
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate has a molecular weight of 256.68 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 91634042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).