2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate

C14H17ClO3 — CID 174639853

IUPAC2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate
SMILESCC(C)COC(=O)CC(C(=O)Cl)c1ccccc1
InChIInChI=1S/C14H17ClO3/c1-10(2)9-18-13(16)8-12(14(15)17)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyVTLPYSGJYMNVBP-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.12
Rot. Bonds6

About 2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate

2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate (PubChem CID 174639853) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate
PubChem CID174639853
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate
SMILESCC(C)COC(=O)CC(C(=O)Cl)c1ccccc1
InChIInChI=1S/C14H17ClO3/c1-10(2)9-18-13(16)8-12(14(15)17)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyVTLPYSGJYMNVBP-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-3-oxo-2-phenylpropyl) propanoate
CID 150567545
2-methylpropyl (3R)-4-amino-3-phenylbutanoate
CID 2057331
2-methylpropyl 3-amino-2-phenylpropanoate
CID 62876752
2-methylpropyl 4-hydroxy-4-phenylbutanoate
CID 67925302
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
carbonochloridoyl 2-phenylbutanoate
CID 88710388
2-methylpropyl 3-benzoyl-4-methylpentanoate
CID 91536280
bis(6-methylheptyl) 2-phenylbutanedioate
CID 175247194
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
3-(2-methylpropoxy)-3-phenylpropanoic acid
CID 114988873
2-phenylpropyl 2-chloro-2-oxoacetate
CID 57296608

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate?
The IUPAC name of 2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate (CID 174639853) is 2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate.
What is the SMILES notation for 2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate?
The canonical SMILES for 2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate is CC(C)COC(=O)CC(C(=O)Cl)c1ccccc1.
What is the InChIKey of 2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate?
The InChIKey is VTLPYSGJYMNVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-10(2)9-18-13(16)8-12(14(15)17)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of 2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate?
2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate has a molecular weight of 268.74 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 174639853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).