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

C19H19BrO6 — CID 17170843

IUPAC2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate
SMILESCOCCOC(=O)c1cccc(OC(=O)COc2ccc(Br)cc2C)c1
InChIInChI=1S/C19H19BrO6/c1-13-10-15(20)6-7-17(13)25-12-18(21)26-16-5-3-4-14(11-16)19(22)24-9-8-23-2/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeySVPXKUMZTNONTK-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.55
Rot. Bonds8

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

2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate (PubChem CID 17170843) has the molecular formula C19H19BrO6 and a molecular weight of 423.26 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate
PubChem CID17170843
Molecular FormulaC19H19BrO6
Molecular Weight423.26 g/mol
Exact Mass422.04
IUPAC Name2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate
SMILESCOCCOC(=O)c1cccc(OC(=O)COc2ccc(Br)cc2C)c1
InChIInChI=1S/C19H19BrO6/c1-13-10-15(20)6-7-17(13)25-12-18(21)26-16-5-3-4-14(11-16)19(22)24-9-8-23-2/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeySVPXKUMZTNONTK-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-(2-bromo-4-methylphenoxy)acetyl]oxybenzoate
CID 17170832
2-methoxyethyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17170795
(4-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012119
3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
CID 17161422
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17161809
2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 17162272
oxolan-2-ylmethyl 3-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxybenzoate
CID 17178879
2-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)ethanone
CID 55221609
3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate
CID 17161374
2-(4-bromo-2-methylphenoxy)-N-[3-(2-methoxyethoxy)phenyl]acetamide
CID 17169811
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
CID 17162331

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate?
The IUPAC name of 2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate (CID 17170843) is 2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for 2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate is COCCOC(=O)c1cccc(OC(=O)COc2ccc(Br)cc2C)c1.
What is the InChIKey of 2-methoxyethyl 3-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate?
The InChIKey is SVPXKUMZTNONTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO6/c1-13-10-15(20)6-7-17(13)25-12-18(21)26-16-5-3-4-14(11-16)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-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate?
2-methoxyethyl 3-[2-(4-bromo-2-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-(4-bromo-2-methylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17170843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).