methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate

C14H19BrO3 — CID 82352103

IUPACmethyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate
SMILESCOC(=O)CC(Br)Cc1cc(C)c(C)cc1OC
InChIInChI=1S/C14H19BrO3/c1-9-5-11(13(17-3)6-10(9)2)7-12(15)8-14(16)18-4/h5-6,12H,7-8H2,1-4H3
InChIKeyQIXIYNQSAJDJRU-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.18
Rot. Bonds5

About methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate

methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate (PubChem CID 82352103) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate
PubChem CID82352103
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Namemethyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate
SMILESCOC(=O)CC(Br)Cc1cc(C)c(C)cc1OC
InChIInChI=1S/C14H19BrO3/c1-9-5-11(13(17-3)6-10(9)2)7-12(15)8-14(16)18-4/h5-6,12H,7-8H2,1-4H3
InChIKeyQIXIYNQSAJDJRU-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(cyclopropylamino)-4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82351661
methyl 3-(2-methoxy-4,5-dimethylphenyl)-4-methylpentanoate
CID 112509425
methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
CID 82351985
methyl 3-amino-4-(2-methoxy-5-methylphenyl)butanoate
CID 82351379
methyl 3-(4-methoxy-3-methylphenyl)-4-methylpentanoate
CID 112508803
methyl 3-(2,5-dimethoxy-4-methylphenyl)-3-(methylamino)propanoate
CID 116955433
methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate
CID 116940176
methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
CID 171023050
methyl 3-amino-4-(4-ethoxy-2,5-dimethylphenyl)butanoate
CID 82351673
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate?
The IUPAC name of methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate (CID 82352103) is methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate.
What is the SMILES notation for methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate?
The canonical SMILES for methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate is COC(=O)CC(Br)Cc1cc(C)c(C)cc1OC.
What is the InChIKey of methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate?
The InChIKey is QIXIYNQSAJDJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-9-5-11(13(17-3)6-10(9)2)7-12(15)8-14(16)18-4/h5-6,12H,7-8H2,1-4H3.
What are the key properties of methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate?
methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate has a molecular weight of 315.21 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(2-methoxy-4,5-dimethylphenyl)butanoate is sourced from PubChem (CID 82352103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).