ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate

C13H15ClO3 — CID 24727740

IUPACethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)7-6-12(15)11-5-4-10(14)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyWQNPJRKEYAURRP-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.17
Rot. Bonds5

About ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate

ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate (PubChem CID 24727740) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
PubChem CID24727740
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)7-6-12(15)11-5-4-10(14)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyWQNPJRKEYAURRP-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 114075371
ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate
CID 24727649
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate
CID 134633166
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742556
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate (CID 24727740) is ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(Cl)cc1C.
What is the InChIKey of ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate?
The InChIKey is WQNPJRKEYAURRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-17-13(16)7-6-12(15)11-5-4-10(14)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate?
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate has a molecular weight of 254.71 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 24727740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).