ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate

C13H14Cl2O4 — CID 82550718

IUPACethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
SMILESCCCOc1c(Cl)cc(C(=O)C(=O)OCC)cc1Cl
InChIInChI=1S/C13H14Cl2O4/c1-3-5-19-12-9(14)6-8(7-10(12)15)11(16)13(17)18-4-2/h6-7H,3-5H2,1-2H3
InChIKeyWKEUJAUEUZLFMP-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.53
Rot. Bonds6

About ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate

ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate (PubChem CID 82550718) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
PubChem CID82550718
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Nameethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
SMILESCCCOc1c(Cl)cc(C(=O)C(=O)OCC)cc1Cl
InChIInChI=1S/C13H14Cl2O4/c1-3-5-19-12-9(14)6-8(7-10(12)15)11(16)13(17)18-4-2/h6-7H,3-5H2,1-2H3
InChIKeyWKEUJAUEUZLFMP-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.53
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

ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
cyclopropyl-(3,5-dichloro-4-propoxyphenyl)methanone
CID 82550728
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
4-butoxy-3,5-dichlorobenzoyl chloride
CID 87280604
ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate
CID 117420690
ethyl 2-(3-fluoro-4-propoxyphenyl)-2-oxoacetate
CID 91655173
ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate
CID 82552592
3,5-dichloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 18848688
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
3,5-dichloro-N-ethyl-N-phenyl-4-propoxybenzamide
CID 18848298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate (CID 82550718) is ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate is CCCOc1c(Cl)cc(C(=O)C(=O)OCC)cc1Cl.
What is the InChIKey of ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate?
The InChIKey is WKEUJAUEUZLFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c1-3-5-19-12-9(14)6-8(7-10(12)15)11(16)13(17)18-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate?
ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate has a molecular weight of 305.16 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 82550718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).