(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate

C19H20Br2O3 — CID 23011041

IUPAC(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
SMILESCCC(C)c1ccc(OC(=O)COc2c(C)cc(Br)cc2Br)cc1
InChIInChI=1S/C19H20Br2O3/c1-4-12(2)14-5-7-16(8-6-14)24-18(22)11-23-19-13(3)9-15(20)10-17(19)21/h5-10,12H,4,11H2,1-3H3
InChIKeyOMKFBRRPOOKELD-UHFFFAOYSA-N
MW456.17 g/mol
LogP6.02
Rot. Bonds6

About (4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate

(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate (PubChem CID 23011041) has the molecular formula C19H20Br2O3 and a molecular weight of 456.17 g/mol. Its IUPAC name is (4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
PubChem CID23011041
Molecular FormulaC19H20Br2O3
Molecular Weight456.17 g/mol
Exact Mass453.98
IUPAC Name(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
SMILESCCC(C)c1ccc(OC(=O)COc2c(C)cc(Br)cc2Br)cc1
InChIInChI=1S/C19H20Br2O3/c1-4-12(2)14-5-7-16(8-6-14)24-18(22)11-23-19-13(3)9-15(20)10-17(19)21/h5-10,12H,4,11H2,1-3H3
InChIKeyOMKFBRRPOOKELD-UHFFFAOYSA-N
XLogP6.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.17
LogP ≤ 56.02
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

propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17160862
2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17149590
(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011020
(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011034
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
2-(2,4-dibromo-6-methylphenoxy)acetate
CID 6921474
2-(2,4-dibromo-6-methylphenoxy)-N-(1-phenylpropyl)acetamide
CID 43911505
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
The IUPAC name of (4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate (CID 23011041) is (4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate.
What is the SMILES notation for (4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
The canonical SMILES for (4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate is CCC(C)c1ccc(OC(=O)COc2c(C)cc(Br)cc2Br)cc1.
What is the InChIKey of (4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
The InChIKey is OMKFBRRPOOKELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2O3/c1-4-12(2)14-5-7-16(8-6-14)24-18(22)11-23-19-13(3)9-15(20)10-17(19)21/h5-10,12H,4,11H2,1-3H3.
What are the key properties of (4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate has a molecular weight of 456.17 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate is sourced from PubChem (CID 23011041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).