ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate

C18H17ClO3 — CID 66691355

IUPACethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(-c2ccc(Cl)cc2)ccc1CC
InChIInChI=1S/C18H17ClO3/c1-3-12-5-6-14(13-7-9-15(19)10-8-13)11-16(12)17(20)18(21)22-4-2/h5-11H,3-4H2,1-2H3
InChIKeyQTLXJBDNJFQCCW-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.32
Rot. Bonds5

About ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate

ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate (PubChem CID 66691355) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate
PubChem CID66691355
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Nameethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(-c2ccc(Cl)cc2)ccc1CC
InChIInChI=1S/C18H17ClO3/c1-3-12-5-6-14(13-7-9-15(19)10-8-13)11-16(12)17(20)18(21)22-4-2/h5-11H,3-4H2,1-2H3
InChIKeyQTLXJBDNJFQCCW-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate
CID 20515168
ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
CID 70984214
ethyl 2-[4-(4-fluorophenyl)-2-prop-1-en-2-ylphenyl]-2-oxoacetate
CID 134251629
4-(4-chlorophenyl)-2-ethyl-1-methylbenzene
CID 22968913
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
[acetyloxy-[5-(4-chlorophenyl)-2-ethylphenyl]-methylplumbyl] acetate
CID 59445909
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 6-(4-chlorophenyl)cinnoline-3-carboxylate
CID 21432743
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate (CID 66691355) is ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(-c2ccc(Cl)cc2)ccc1CC.
What is the InChIKey of ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate?
The InChIKey is QTLXJBDNJFQCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-3-12-5-6-14(13-7-9-15(19)10-8-13)11-16(12)17(20)18(21)22-4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate?
ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate has a molecular weight of 316.78 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-chlorophenyl)-2-ethylphenyl]-2-oxoacetate is sourced from PubChem (CID 66691355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).