(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate

C18H17Br2ClO3 — CID 17074465

IUPAC(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
SMILESCC(C)(C)c1cc(Br)ccc1OC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C18H17Br2ClO3/c1-18(2,3)13-8-11(19)4-6-15(13)24-17(22)10-23-16-7-5-12(20)9-14(16)21/h4-9H,10H2,1-3H3
InChIKeyCNKSNCILMPGXGA-UHFFFAOYSA-N
MW476.59 g/mol
LogP6.15
Rot. Bonds4

About (4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate

(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate (PubChem CID 17074465) has the molecular formula C18H17Br2ClO3 and a molecular weight of 476.59 g/mol. Its IUPAC name is (4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate.

Molecular Properties

Compound Name(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
PubChem CID17074465
Molecular FormulaC18H17Br2ClO3
Molecular Weight476.59 g/mol
Exact Mass473.92
IUPAC Name(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
SMILESCC(C)(C)c1cc(Br)ccc1OC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C18H17Br2ClO3/c1-18(2,3)13-8-11(19)4-6-15(13)24-17(22)10-23-16-7-5-12(20)9-14(16)21/h4-9H,10H2,1-3H3
InChIKeyCNKSNCILMPGXGA-UHFFFAOYSA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 56.15
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

(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161
(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011150
(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 2235068
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
2-(4-bromo-2-tert-butylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
CID 17051867
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
2-(4-bromo-2-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79380862
2-(4-bromo-2-tert-butylphenoxy)-N-(4-chlorophenyl)acetamide
CID 7721430
(2-bromo-4-tert-butylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3357481
(2-tert-butyl-4-methylphenyl) 2-(4-chlorophenoxy)acetate
CID 19178958
2-(4-bromo-2-tert-butylphenoxy)-N-[(2-chlorophenyl)methyl]acetamide
CID 17194203

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The IUPAC name of (4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate (CID 17074465) is (4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate.
What is the SMILES notation for (4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The canonical SMILES for (4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate is CC(C)(C)c1cc(Br)ccc1OC(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The InChIKey is CNKSNCILMPGXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2ClO3/c1-18(2,3)13-8-11(19)4-6-15(13)24-17(22)10-23-16-7-5-12(20)9-14(16)21/h4-9H,10H2,1-3H3.
What are the key properties of (4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate has a molecular weight of 476.59 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate is sourced from PubChem (CID 17074465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).