ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate

C23H19BrO5 — CID 23012588

IUPACethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C23H19BrO5/c1-2-27-23(26)18-10-6-7-11-20(18)29-22(25)15-28-21-13-12-17(14-19(21)24)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3
InChIKeyMTNFFNYREIOWKB-UHFFFAOYSA-N
MW455.30 g/mol
LogP5.28
Rot. Bonds7

About ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate

ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate (PubChem CID 23012588) has the molecular formula C23H19BrO5 and a molecular weight of 455.30 g/mol. Its IUPAC name is ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate
PubChem CID23012588
Molecular FormulaC23H19BrO5
Molecular Weight455.30 g/mol
Exact Mass454.04
IUPAC Nameethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C23H19BrO5/c1-2-27-23(26)18-10-6-7-11-20(18)29-22(25)15-28-21-13-12-17(14-19(21)24)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3
InChIKeyMTNFFNYREIOWKB-UHFFFAOYSA-N
XLogP5.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate 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

(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012604
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179427
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
ethyl 2-[[2-(2-chloro-4-phenylphenoxy)acetyl]amino]benzoate
CID 7653195
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
methyl 2-[2-(4-phenylphenoxy)acetyl]oxybenzoate
CID 23011279
(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010693

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate?
The IUPAC name of ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate (CID 23012588) is ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate is CCOC(=O)c1ccccc1OC(=O)COc1ccc(-c2ccccc2)cc1Br.
What is the InChIKey of ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate?
The InChIKey is MTNFFNYREIOWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrO5/c1-2-27-23(26)18-10-6-7-11-20(18)29-22(25)15-28-21-13-12-17(14-19(21)24)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3.
What are the key properties of ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate?
ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate has a molecular weight of 455.30 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 23012588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).