ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate

C12H13BrO4 — CID 112620712

IUPACethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
SMILESCCOC(=O)COc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C12H13BrO4/c1-3-16-11(15)7-17-12-8(2)4-10(13)5-9(12)6-14/h4-6H,3,7H2,1-2H3
InChIKeyAVVBOBVEPWURAW-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.51
Rot. Bonds5

About ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate

ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate (PubChem CID 112620712) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
PubChem CID112620712
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Nameethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
SMILESCCOC(=O)COc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C12H13BrO4/c1-3-16-11(15)7-17-12-8(2)4-10(13)5-9(12)6-14/h4-6H,3,7H2,1-2H3
InChIKeyAVVBOBVEPWURAW-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate 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

ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 112620584
ethyl 2-(2-formyl-6-methylphenoxy)acetate
CID 57137176
5-bromo-3-methyl-2-(2-oxo-2-piperidin-1-ylethoxy)benzaldehyde
CID 115961858
ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate
CID 115961358
2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide
CID 112620746
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate
CID 112620595
5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
2-(4-bromo-2-formyl-6-methylphenoxy)butanamide
CID 112620734
4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate?
The IUPAC name of ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate (CID 112620712) is ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate?
The canonical SMILES for ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate is CCOC(=O)COc1c(C)cc(Br)cc1C=O.
What is the InChIKey of ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate?
The InChIKey is AVVBOBVEPWURAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-3-16-11(15)7-17-12-8(2)4-10(13)5-9(12)6-14/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate?
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate has a molecular weight of 301.14 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate is sourced from PubChem (CID 112620712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).