(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate

C24H22Br2O3 — CID 17187839

IUPAC(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESCCC(C)c1ccc(OC(=O)COc2ccc(-c3ccccc3)cc2Br)c(Br)c1
InChIInChI=1S/C24H22Br2O3/c1-3-16(2)18-9-12-23(21(26)13-18)29-24(27)15-28-22-11-10-19(14-20(22)25)17-7-5-4-6-8-17/h4-14,16H,3,15H2,1-2H3
InChIKeyKKGUKHZUBLCQHA-UHFFFAOYSA-N
MW518.25 g/mol
LogP7.38
Rot. Bonds7

About (2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate

(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate (PubChem CID 17187839) has the molecular formula C24H22Br2O3 and a molecular weight of 518.25 g/mol. Its IUPAC name is (2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate.

Molecular Properties

Compound Name(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
PubChem CID17187839
Molecular FormulaC24H22Br2O3
Molecular Weight518.25 g/mol
Exact Mass515.99
IUPAC Name(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESCCC(C)c1ccc(OC(=O)COc2ccc(-c3ccccc3)cc2Br)c(Br)c1
InChIInChI=1S/C24H22Br2O3/c1-3-16(2)18-9-12-23(21(26)13-18)29-24(27)15-28-22-11-10-19(14-20(22)25)17-7-5-4-6-8-17/h4-14,16H,3,15H2,1-2H3
InChIKeyKKGUKHZUBLCQHA-UHFFFAOYSA-N
XLogP7.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.25
LogP ≤ 57.38
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

(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 17189667
(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179427
(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate
CID 23012588
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012604
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
2-(2-bromo-4-butan-2-ylphenoxy)-N-(2-bromophenyl)acetamide
CID 17189524
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
N-benzyl-N-[2-[benzyl-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]ethyl]-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17190037
(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 17187830

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The IUPAC name of (2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate (CID 17187839) is (2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate.
What is the SMILES notation for (2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The canonical SMILES for (2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate is CCC(C)c1ccc(OC(=O)COc2ccc(-c3ccccc3)cc2Br)c(Br)c1.
What is the InChIKey of (2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The InChIKey is KKGUKHZUBLCQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2O3/c1-3-16(2)18-9-12-23(21(26)13-18)29-24(27)15-28-22-11-10-19(14-20(22)25)17-7-5-4-6-8-17/h4-14,16H,3,15H2,1-2H3.
What are the key properties of (2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate has a molecular weight of 518.25 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate is sourced from PubChem (CID 17187839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).