ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate

C11H10Cl2O3 — CID 2758176

IUPACethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O3/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-5H,2,6H2,1H3
InChIKeySIWICBKMMHBCSU-UHFFFAOYSA-N
MW261.10 g/mol
LogP3.13
Rot. Bonds4

About ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate

ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate (PubChem CID 2758176) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
PubChem CID2758176
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Nameethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O3/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-5H,2,6H2,1H3
InChIKeySIWICBKMMHBCSU-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5039478
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CID 91173262
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
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ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate
CID 11425532
ethyl 3-(1,2-benzoxazol-5-yl)-3-oxopropanoate
CID 90111534
CID 6332799
CID 6332799
1-(3,4-dichlorophenyl)-2-(3,5-dimethylphenoxy)ethanone
CID 43412378
ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate
CID 169291384

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate (CID 2758176) is ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate?
The InChIKey is SIWICBKMMHBCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate?
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate has a molecular weight of 261.10 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 2758176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).