(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate

C21H15Br3O3 — CID 23012561

IUPAC(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESCc1cc(Br)cc(Br)c1OC(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C21H15Br3O3/c1-13-9-16(22)11-18(24)21(13)27-20(25)12-26-19-8-7-15(10-17(19)23)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyMMGOYGYMGRLVCY-UHFFFAOYSA-N
MW555.06 g/mol
LogP6.93
Rot. Bonds5

About (2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate

(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate (PubChem CID 23012561) has the molecular formula C21H15Br3O3 and a molecular weight of 555.06 g/mol. Its IUPAC name is (2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate.

Molecular Properties

Compound Name(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
PubChem CID23012561
Molecular FormulaC21H15Br3O3
Molecular Weight555.06 g/mol
Exact Mass551.86
IUPAC Name(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESCc1cc(Br)cc(Br)c1OC(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C21H15Br3O3/c1-13-9-16(22)11-18(24)21(13)27-20(25)12-26-19-8-7-15(10-17(19)23)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyMMGOYGYMGRLVCY-UHFFFAOYSA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012604
(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate
CID 23012588
(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012598
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
2-(4-bromo-2-methylphenoxy)-N'-[2-(2-bromo-4-phenylphenoxy)acetyl]acetohydrazide
CID 4960831
(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
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012567

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The IUPAC name of (2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate (CID 23012561) is (2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate.
What is the SMILES notation for (2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The canonical SMILES for (2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate is Cc1cc(Br)cc(Br)c1OC(=O)COc1ccc(-c2ccccc2)cc1Br.
What is the InChIKey of (2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The InChIKey is MMGOYGYMGRLVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br3O3/c1-13-9-16(22)11-18(24)21(13)27-20(25)12-26-19-8-7-15(10-17(19)23)14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of (2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate has a molecular weight of 555.06 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate is sourced from PubChem (CID 23012561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).