methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate

C14H17ClO3 — CID 82487737

IUPACmethyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate
SMILESCOC(=O)C(Cl)C(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C14H17ClO3/c1-7-6-8(2)10(4)11(9(7)3)13(16)12(15)14(17)18-5/h6,12H,1-5H3
InChIKeyNQBPDLKYOWRIAC-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.88
Rot. Bonds3

About methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate

methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate (PubChem CID 82487737) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate
PubChem CID82487737
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Namemethyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate
SMILESCOC(=O)C(Cl)C(=O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C14H17ClO3/c1-7-6-8(2)10(4)11(9(7)3)13(16)12(15)14(17)18-5/h6,12H,1-5H3
InChIKeyNQBPDLKYOWRIAC-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate
CID 82477379
2-amino-3-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 116920632
methyl 2-hydroxy-2-(3,4,5-trimethylphenyl)acetate
CID 117297734
2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid
CID 116918196
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665
methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate
CID 98701330
methyl 3-oxo-2-phenyl-3-(2,3,4,6-tetramethylphenyl)propanoate;phosphane
CID 157104777
methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
CID 112513730
methyl 2-(5-chloro-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117329439
methyl 2-[(2,3,5,6-tetramethylphenyl)methyl]butanoate
CID 116931289
2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one
CID 116923293
ethyl 2-chloro-2-(2,3,5,6-tetramethylphenyl)acetate
CID 116863120

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate?
The IUPAC name of methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate (CID 82487737) is methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate?
The canonical SMILES for methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate is COC(=O)C(Cl)C(=O)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate?
The InChIKey is NQBPDLKYOWRIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-7-6-8(2)10(4)11(9(7)3)13(16)12(15)14(17)18-5/h6,12H,1-5H3.
What are the key properties of methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate?
methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate has a molecular weight of 268.74 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate is sourced from PubChem (CID 82487737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).