2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate

C19H19BrO6 — CID 17170832

IUPAC2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate
SMILESCOCCOC(=O)c1cccc(OC(=O)COc2ccc(C)cc2Br)c1
InChIInChI=1S/C19H19BrO6/c1-13-6-7-17(16(20)10-13)25-12-18(21)26-15-5-3-4-14(11-15)19(22)24-9-8-23-2/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyKRQSWIMXLOXJTR-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.55
Rot. Bonds8

About 2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate

2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate (PubChem CID 17170832) has the molecular formula C19H19BrO6 and a molecular weight of 423.26 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate
PubChem CID17170832
Molecular FormulaC19H19BrO6
Molecular Weight423.26 g/mol
Exact Mass422.04
IUPAC Name2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate
SMILESCOCCOC(=O)c1cccc(OC(=O)COc2ccc(C)cc2Br)c1
InChIInChI=1S/C19H19BrO6/c1-13-6-7-17(16(20)10-13)25-12-18(21)26-15-5-3-4-14(11-15)19(22)24-9-8-23-2/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyKRQSWIMXLOXJTR-UHFFFAOYSA-N
XLogP3.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate
CID 17170843
2-methoxyethyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17170795
3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate
CID 17161374
2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17161809
2-ethoxyethyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19166247
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-3-propan-2-yloxybenzohydrazide
CID 17142569
propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate
CID 17169718
methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7751819
3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17161381
(2-benzamido-2-oxoethyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 9063804
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate?
The IUPAC name of 2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate (CID 17170832) is 2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for 2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate is COCCOC(=O)c1cccc(OC(=O)COc2ccc(C)cc2Br)c1.
What is the InChIKey of 2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate?
The InChIKey is KRQSWIMXLOXJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO6/c1-13-6-7-17(16(20)10-13)25-12-18(21)26-15-5-3-4-14(11-15)19(22)24-9-8-23-2/h3-7,10-11H,8-9,12H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate?
2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate has a molecular weight of 423.26 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[2-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17170832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).