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

C18H18Br2O3 — CID 23011034

IUPAC(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C18H18Br2O3/c1-11(2)14-6-4-5-7-16(14)23-17(21)10-22-18-12(3)8-13(19)9-15(18)20/h4-9,11H,10H2,1-3H3
InChIKeyBKJGGDPMDBXQEW-UHFFFAOYSA-N
MW442.15 g/mol
LogP5.63
Rot. Bonds5

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

(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate (PubChem CID 23011034) has the molecular formula C18H18Br2O3 and a molecular weight of 442.15 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
PubChem CID23011034
Molecular FormulaC18H18Br2O3
Molecular Weight442.15 g/mol
Exact Mass439.96
IUPAC Name(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C18H18Br2O3/c1-11(2)14-6-4-5-7-16(14)23-17(21)10-22-18-12(3)8-13(19)9-15(18)20/h4-9,11H,10H2,1-3H3
InChIKeyBKJGGDPMDBXQEW-UHFFFAOYSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.15
LogP ≤ 55.63
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

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-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011041
(3,4-dimethylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179416
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17160862
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17149590
2-(2,4-dibromo-6-methylphenoxy)-N-(2-propan-2-yloxyphenyl)acetamide
CID 17150905
(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011020
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
The IUPAC name of (2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate (CID 23011034) is (2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate.
What is the SMILES notation for (2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
The canonical SMILES for (2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate is Cc1cc(Br)cc(Br)c1OCC(=O)Oc1ccccc1C(C)C.
What is the InChIKey of (2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
The InChIKey is BKJGGDPMDBXQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2O3/c1-11(2)14-6-4-5-7-16(14)23-17(21)10-22-18-12(3)8-13(19)9-15(18)20/h4-9,11H,10H2,1-3H3.
What are the key properties of (2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate has a molecular weight of 442.15 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate is sourced from PubChem (CID 23011034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).