methyl 2-(4-chlorophenyl)butanoate

C11H13ClO2 — CID 62393601

IUPACmethyl 2-(4-chlorophenyl)butanoate
SMILESCCC(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2/c1-3-10(11(13)14-2)8-4-6-9(12)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyOOWAFFSDXOQBAJ-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.01
Rot. Bonds3

About methyl 2-(4-chlorophenyl)butanoate

methyl 2-(4-chlorophenyl)butanoate (PubChem CID 62393601) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)butanoate
PubChem CID62393601
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Namemethyl 2-(4-chlorophenyl)butanoate
SMILESCCC(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO2/c1-3-10(11(13)14-2)8-4-6-9(12)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyOOWAFFSDXOQBAJ-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)butanoate?
The IUPAC name of methyl 2-(4-chlorophenyl)butanoate (CID 62393601) is methyl 2-(4-chlorophenyl)butanoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)butanoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)butanoate is CCC(C(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)butanoate?
The InChIKey is OOWAFFSDXOQBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-3-10(11(13)14-2)8-4-6-9(12)7-5-8/h4-7,10H,3H2,1-2H3.
What are the key properties of methyl 2-(4-chlorophenyl)butanoate?
methyl 2-(4-chlorophenyl)butanoate has a molecular weight of 212.68 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)butanoate is sourced from PubChem (CID 62393601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).