methyl 2-chloro-3-phenylbutanoate

C11H13ClO2 — CID 62225465

IUPACmethyl 2-chloro-3-phenylbutanoate
SMILESCOC(=O)C(Cl)C(C)c1ccccc1
InChIInChI=1S/C11H13ClO2/c1-8(10(12)11(13)14-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3
InChIKeyTVPXLYSPHBATPL-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.57
Rot. Bonds3

About methyl 2-chloro-3-phenylbutanoate

methyl 2-chloro-3-phenylbutanoate (PubChem CID 62225465) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is methyl 2-chloro-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-phenylbutanoate
PubChem CID62225465
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Namemethyl 2-chloro-3-phenylbutanoate
SMILESCOC(=O)C(Cl)C(C)c1ccccc1
InChIInChI=1S/C11H13ClO2/c1-8(10(12)11(13)14-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3
InChIKeyTVPXLYSPHBATPL-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
methyl 3-chloro-2-hydroxy-3-phenylpropanoate
CID 20606306
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl 2-phenylpropanoate;sulfuryl dichloride
CID 174591515
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
methyl 2-methyl-3-phenylpropanoate
CID 11105919

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-phenylbutanoate?
The IUPAC name of methyl 2-chloro-3-phenylbutanoate (CID 62225465) is methyl 2-chloro-3-phenylbutanoate.
What is the SMILES notation for methyl 2-chloro-3-phenylbutanoate?
The canonical SMILES for methyl 2-chloro-3-phenylbutanoate is COC(=O)C(Cl)C(C)c1ccccc1.
What is the InChIKey of methyl 2-chloro-3-phenylbutanoate?
The InChIKey is TVPXLYSPHBATPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-8(10(12)11(13)14-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3.
What are the key properties of methyl 2-chloro-3-phenylbutanoate?
methyl 2-chloro-3-phenylbutanoate has a molecular weight of 212.68 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-phenylbutanoate is sourced from PubChem (CID 62225465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).