methyl 4-[4-(2-bromoethyl)phenyl]butanoate

C13H17BrO2 — CID 174537803

IUPACmethyl 4-[4-(2-bromoethyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(CCBr)cc1
InChIInChI=1S/C13H17BrO2/c1-16-13(15)4-2-3-11-5-7-12(8-6-11)9-10-14/h5-8H,2-4,9-10H2,1H3
InChIKeyXPEOQVRTUPXZHK-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.12
Rot. Bonds6

About methyl 4-[4-(2-bromoethyl)phenyl]butanoate

methyl 4-[4-(2-bromoethyl)phenyl]butanoate (PubChem CID 174537803) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is methyl 4-[4-(2-bromoethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-bromoethyl)phenyl]butanoate
PubChem CID174537803
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Namemethyl 4-[4-(2-bromoethyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(CCBr)cc1
InChIInChI=1S/C13H17BrO2/c1-16-13(15)4-2-3-11-5-7-12(8-6-11)9-10-14/h5-8H,2-4,9-10H2,1H3
InChIKeyXPEOQVRTUPXZHK-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 4-(4-ethylsulfonylphenyl)butanoate
CID 98033395
methyl 4-[4-(4-fluorobenzoyl)phenyl]butanoate
CID 10756621
methyl 4-[4-(4-chlorobenzoyl)phenyl]butanoate
CID 10781715
5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
CID 10778043
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
CID 10588009
methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
CID 59546172
methyl 20-bromoicosanoate
CID 155895697

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-bromoethyl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(2-bromoethyl)phenyl]butanoate (CID 174537803) is methyl 4-[4-(2-bromoethyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(2-bromoethyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(2-bromoethyl)phenyl]butanoate is COC(=O)CCCc1ccc(CCBr)cc1.
What is the InChIKey of methyl 4-[4-(2-bromoethyl)phenyl]butanoate?
The InChIKey is XPEOQVRTUPXZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-16-13(15)4-2-3-11-5-7-12(8-6-11)9-10-14/h5-8H,2-4,9-10H2,1H3.
What are the key properties of methyl 4-[4-(2-bromoethyl)phenyl]butanoate?
methyl 4-[4-(2-bromoethyl)phenyl]butanoate has a molecular weight of 285.18 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-bromoethyl)phenyl]butanoate is sourced from PubChem (CID 174537803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).