ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate

C14H17ClO3 — CID 117425254

IUPACethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C(C)CC)c(Cl)c1
InChIInChI=1S/C14H17ClO3/c1-4-9(3)11-7-6-10(8-12(11)15)13(16)14(17)18-5-2/h6-9H,4-5H2,1-3H3
InChIKeyZJTSYTMKBSXRLF-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.60
Rot. Bonds5

About ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate

ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate (PubChem CID 117425254) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate
PubChem CID117425254
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C(C)CC)c(Cl)c1
InChIInChI=1S/C14H17ClO3/c1-4-9(3)11-7-6-10(8-12(11)15)13(16)14(17)18-5-2/h6-9H,4-5H2,1-3H3
InChIKeyZJTSYTMKBSXRLF-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.60
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-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
CID 91658512
ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate
CID 67191294
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
CID 82550718
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate
CID 142387500
1-amino-3-(4-butan-2-yl-3-chlorophenyl)urea
CID 70116155
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate (CID 117425254) is ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C(C)CC)c(Cl)c1.
What is the InChIKey of ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate?
The InChIKey is ZJTSYTMKBSXRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-4-9(3)11-7-6-10(8-12(11)15)13(16)14(17)18-5-2/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate?
ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate has a molecular weight of 268.74 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate is sourced from PubChem (CID 117425254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).