(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate

C17H16Br2O3 — CID 23011169

IUPAC(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Br)ccc1OC(=O)COc1c(C)cc(Br)cc1C
InChIInChI=1S/C17H16Br2O3/c1-10-6-13(18)4-5-15(10)22-16(20)9-21-17-11(2)7-14(19)8-12(17)3/h4-8H,9H2,1-3H3
InChIKeyNJFJJAQNNWILKL-UHFFFAOYSA-N
MW428.12 g/mol
LogP5.12
Rot. Bonds4

About (4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate

(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate (PubChem CID 23011169) has the molecular formula C17H16Br2O3 and a molecular weight of 428.12 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
PubChem CID23011169
Molecular FormulaC17H16Br2O3
Molecular Weight428.12 g/mol
Exact Mass425.95
IUPAC Name(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Br)ccc1OC(=O)COc1c(C)cc(Br)cc1C
InChIInChI=1S/C17H16Br2O3/c1-10-6-13(18)4-5-15(10)22-16(20)9-21-17-11(2)7-14(19)8-12(17)3/h4-8H,9H2,1-3H3
InChIKeyNJFJJAQNNWILKL-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.12
LogP ≤ 55.12
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

(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011174
(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 17188123
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
CID 54854646
(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3357481
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011034
2-(4-bromo-2-methylphenoxy)acetamide
CID 803456
(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The IUPAC name of (4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate (CID 23011169) is (4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for (4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The canonical SMILES for (4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate is Cc1cc(Br)ccc1OC(=O)COc1c(C)cc(Br)cc1C.
What is the InChIKey of (4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The InChIKey is NJFJJAQNNWILKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O3/c1-10-6-13(18)4-5-15(10)22-16(20)9-21-17-11(2)7-14(19)8-12(17)3/h4-8H,9H2,1-3H3.
What are the key properties of (4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate?
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate has a molecular weight of 428.12 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 23011169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).