methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate

C12H12ClFO3 — CID 116919205

IUPACmethyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H12ClFO3/c1-7-5-9(13)8(6-10(7)14)11(15)3-4-12(16)17-2/h5-6H,3-4H2,1-2H3
InChIKeyAWLYVBNVBNIHBA-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.92
Rot. Bonds4

About methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate

methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate (PubChem CID 116919205) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
PubChem CID116919205
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Namemethyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H12ClFO3/c1-7-5-9(13)8(6-10(7)14)11(15)3-4-12(16)17-2/h5-6H,3-4H2,1-2H3
InChIKeyAWLYVBNVBNIHBA-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)butanoate
CID 116927514
methyl 4-(2,5-dichloro-3-fluorophenyl)-4-oxobutanoate
CID 146009527
methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate
CID 82550932
1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one
CID 81044873
2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 116827653
methyl 4-(4,5-dichloro-2-methoxyphenyl)-4-oxobutanoate
CID 82553971
methyl 4-(5-chloro-2-ethoxy-4-methylphenyl)-4-oxobutanoate
CID 82553262
1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 116920451
1-(2-chloro-5-fluoro-4-methylphenyl)-2-pyrimidin-2-ylethanone
CID 116833116
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate (CID 116919205) is methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1cc(F)c(C)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate?
The InChIKey is AWLYVBNVBNIHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c1-7-5-9(13)8(6-10(7)14)11(15)3-4-12(16)17-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate?
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate has a molecular weight of 258.68 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 116919205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).