ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate

C15H18ClFO3 — CID 63037743

IUPACethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(=O)Cc1ccc(F)cc1Cl)C(C)C
InChIInChI=1S/C15H18ClFO3/c1-4-20-15(19)14(9(2)3)13(18)7-10-5-6-11(17)8-12(10)16/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyJDFYCAUNKRJELM-UHFFFAOYSA-N
MW300.76 g/mol
LogP3.43
Rot. Bonds6

About ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate

ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate (PubChem CID 63037743) has the molecular formula C15H18ClFO3 and a molecular weight of 300.76 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate
PubChem CID63037743
Molecular FormulaC15H18ClFO3
Molecular Weight300.76 g/mol
Exact Mass300.09
IUPAC Nameethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(C(=O)Cc1ccc(F)cc1Cl)C(C)C
InChIInChI=1S/C15H18ClFO3/c1-4-20-15(19)14(9(2)3)13(18)7-10-5-6-11(17)8-12(10)16/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyJDFYCAUNKRJELM-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate (CID 63037743) is ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate is CCOC(=O)C(C(=O)Cc1ccc(F)cc1Cl)C(C)C.
What is the InChIKey of ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate?
The InChIKey is JDFYCAUNKRJELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO3/c1-4-20-15(19)14(9(2)3)13(18)7-10-5-6-11(17)8-12(10)16/h5-6,8-9,14H,4,7H2,1-3H3.
What are the key properties of ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate?
ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate has a molecular weight of 300.76 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 63037743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).