methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate

C16H23BrO3 — CID 59197717

IUPACmethyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc(C)c(OCCBr)cc1C
InChIInChI=1S/C16H23BrO3/c1-11-9-14(20-7-6-17)12(2)8-13(11)10-16(3,4)15(18)19-5/h8-9H,6-7,10H2,1-5H3
InChIKeyXENKTMGKLXLHLC-UHFFFAOYSA-N
MW343.26 g/mol
LogP3.82
Rot. Bonds6

About methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate

methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate (PubChem CID 59197717) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate
PubChem CID59197717
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Namemethyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc(C)c(OCCBr)cc1C
InChIInChI=1S/C16H23BrO3/c1-11-9-14(20-7-6-17)12(2)8-13(11)10-16(3,4)15(18)19-5/h8-9H,6-7,10H2,1-5H3
InChIKeyXENKTMGKLXLHLC-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116927517
methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 86746388
3-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylpropanoic acid
CID 82291639
2,2-difluoro-3-(4-methoxy-2,5-dimethylphenyl)propanoic acid
CID 116838235
methyl 5-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate
CID 155937392
methyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957512
methyl 4-(5-bromo-2-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 112752353
methyl 3-(2,4-dimethoxy-6-methylphenyl)-2,2-dimethylpropanoate
CID 116927600
1-(3-bromopropoxy)-2,4,5-trimethylbenzene
CID 82089154
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
methyl 5-[4-[(2,4-difluorophenyl)carbamoylamino]-2,5-dimethylphenoxy]-2,2-dimethylpentanoate
CID 86746453
methyl 3-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethylpropanoate
CID 116927536

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate (CID 59197717) is methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1cc(C)c(OCCBr)cc1C.
What is the InChIKey of methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate?
The InChIKey is XENKTMGKLXLHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-11-9-14(20-7-6-17)12(2)8-13(11)10-16(3,4)15(18)19-5/h8-9H,6-7,10H2,1-5H3.
What are the key properties of methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate?
methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate has a molecular weight of 343.26 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 59197717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).