(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate

C17H16Br2O3 — CID 3307497

IUPAC(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
SMILESCc1cc(Br)ccc1OCC(=O)Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C17H16Br2O3/c1-10-6-13(18)4-5-15(10)21-9-16(20)22-17-11(2)7-14(19)8-12(17)3/h4-8H,9H2,1-3H3
InChIKeyPYBYWRILXUTLRO-UHFFFAOYSA-N
MW428.12 g/mol
LogP5.12
Rot. Bonds4

About (4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate

(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate (PubChem CID 3307497) has the molecular formula C17H16Br2O3 and a molecular weight of 428.12 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
PubChem CID3307497
Molecular FormulaC17H16Br2O3
Molecular Weight428.12 g/mol
Exact Mass425.95
IUPAC Name(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
SMILESCc1cc(Br)ccc1OCC(=O)Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C17H16Br2O3/c1-10-6-13(18)4-5-15(10)21-9-16(20)22-17-11(2)7-14(19)8-12(17)3/h4-8H,9H2,1-3H3
InChIKeyPYBYWRILXUTLRO-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-chloro-2-methylphenoxy)acetate
CID 3306029
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3357481
3-bromo-4-[2-(4-bromo-2-methylphenoxy)acetyl]oxybenzoic acid
CID 54854646
2-(4-bromo-2-methylphenoxy)acetamide
CID 803456
5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
cyclohexyl 2-(4-bromo-2-methylphenoxy)acetate
CID 4925253
methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
CID 17339894
2-(4-bromo-2-methylphenoxy)-N-[3-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]propyl]acetamide
CID 4981184
2-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)ethanone
CID 55221609
naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011174

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate (CID 3307497) is (4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate is Cc1cc(Br)ccc1OCC(=O)Oc1c(C)cc(Br)cc1C.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate?
The InChIKey is PYBYWRILXUTLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O3/c1-10-6-13(18)4-5-15(10)21-9-16(20)22-17-11(2)7-14(19)8-12(17)3/h4-8H,9H2,1-3H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate?
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)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-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate is sourced from PubChem (CID 3307497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).