methyl 3-bromo-4-(4-ethylphenyl)butanoate

C13H17BrO2 — CID 82352038

IUPACmethyl 3-bromo-4-(4-ethylphenyl)butanoate
SMILESCCc1ccc(CC(Br)CC(=O)OC)cc1
InChIInChI=1S/C13H17BrO2/c1-3-10-4-6-11(7-5-10)8-12(14)9-13(15)16-2/h4-7,12H,3,8-9H2,1-2H3
InChIKeyILXMEICTFQPAHN-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.12
Rot. Bonds5

About methyl 3-bromo-4-(4-ethylphenyl)butanoate

methyl 3-bromo-4-(4-ethylphenyl)butanoate (PubChem CID 82352038) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is methyl 3-bromo-4-(4-ethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(4-ethylphenyl)butanoate
PubChem CID82352038
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Namemethyl 3-bromo-4-(4-ethylphenyl)butanoate
SMILESCCc1ccc(CC(Br)CC(=O)OC)cc1
InChIInChI=1S/C13H17BrO2/c1-3-10-4-6-11(7-5-10)8-12(14)9-13(15)16-2/h4-7,12H,3,8-9H2,1-2H3
InChIKeyILXMEICTFQPAHN-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.12
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

methyl 3-(4-ethylanilino)butanoate
CID 43536763
methyl 3-(4-ethylphenoxy)butanoate
CID 43535962
methyl 2-chloro-3-(4-ethylphenyl)propanoate
CID 79021615
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347719
methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347728
methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82352103
ethyl 3-(ethylamino)-4-(4-ethylphenyl)butanoate
CID 82351733
methyl 3-amino-4-[4-(2-methylpropyl)phenyl]butanoate
CID 82351578
methyl 3-chloro-4-(4-chlorophenyl)butanoate
CID 82352044
4-(4-acetamidophenyl)-3-bromobutanoic acid
CID 82351983
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(4-ethylphenyl)butanoate?
The IUPAC name of methyl 3-bromo-4-(4-ethylphenyl)butanoate (CID 82352038) is methyl 3-bromo-4-(4-ethylphenyl)butanoate.
What is the SMILES notation for methyl 3-bromo-4-(4-ethylphenyl)butanoate?
The canonical SMILES for methyl 3-bromo-4-(4-ethylphenyl)butanoate is CCc1ccc(CC(Br)CC(=O)OC)cc1.
What is the InChIKey of methyl 3-bromo-4-(4-ethylphenyl)butanoate?
The InChIKey is ILXMEICTFQPAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-3-10-4-6-11(7-5-10)8-12(14)9-13(15)16-2/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of methyl 3-bromo-4-(4-ethylphenyl)butanoate?
methyl 3-bromo-4-(4-ethylphenyl)butanoate has a molecular weight of 285.18 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(4-ethylphenyl)butanoate is sourced from PubChem (CID 82352038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).