(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate

C21H17BrO4 — CID 23012554

IUPAC(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESCOc1ccccc1OC(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C21H17BrO4/c1-24-19-9-5-6-10-20(19)26-21(23)14-25-18-12-11-16(13-17(18)22)15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyUMWTYPIMBUYUEO-UHFFFAOYSA-N
MW413.27 g/mol
LogP5.11
Rot. Bonds6

About (2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate

(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate (PubChem CID 23012554) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is (2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate.

Molecular Properties

Compound Name(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
PubChem CID23012554
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Name(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESCOc1ccccc1OC(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C21H17BrO4/c1-24-19-9-5-6-10-20(19)26-21(23)14-25-18-12-11-16(13-17(18)22)15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyUMWTYPIMBUYUEO-UHFFFAOYSA-N
XLogP5.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179427
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(2-bromo-4-phenylphenoxy)acetate
CID 19180031
ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate
CID 23012588
(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-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
(2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate
CID 19220763
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012567
(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012598

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The IUPAC name of (2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate (CID 23012554) is (2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate.
What is the SMILES notation for (2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The canonical SMILES for (2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate is COc1ccccc1OC(=O)COc1ccc(-c2ccccc2)cc1Br.
What is the InChIKey of (2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The InChIKey is UMWTYPIMBUYUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO4/c1-24-19-9-5-6-10-20(19)26-21(23)14-25-18-12-11-16(13-17(18)22)15-7-3-2-4-8-15/h2-13H,14H2,1H3.
What are the key properties of (2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate has a molecular weight of 413.27 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate is sourced from PubChem (CID 23012554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).