(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate

C20H13Br2ClO3 — CID 23012558

IUPAC(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C20H13Br2ClO3/c21-15-7-9-19(17(23)11-15)26-20(24)12-25-18-8-6-14(10-16(18)22)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyKEPWWCIIYIQWKA-UHFFFAOYSA-N
MW496.58 g/mol
LogP6.52
Rot. Bonds5

About (4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate

(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate (PubChem CID 23012558) has the molecular formula C20H13Br2ClO3 and a molecular weight of 496.58 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
PubChem CID23012558
Molecular FormulaC20H13Br2ClO3
Molecular Weight496.58 g/mol
Exact Mass493.89
IUPAC Name(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESO=C(COc1ccc(-c2ccccc2)cc1Br)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C20H13Br2ClO3/c21-15-7-9-19(17(23)11-15)26-20(24)12-25-18-8-6-14(10-16(18)22)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyKEPWWCIIYIQWKA-UHFFFAOYSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 56.52
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
(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
ethyl 2-[2-(2-bromo-4-phenylphenoxy)acetyl]oxybenzoate
CID 23012588
(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012598
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012604
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
(2-bromo-4-phenylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179427
(2-bromo-4-butan-2-ylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 17187839
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011150
(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010693

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The IUPAC name of (4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate (CID 23012558) is (4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate is O=C(COc1ccc(-c2ccccc2)cc1Br)Oc1ccc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The InChIKey is KEPWWCIIYIQWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2ClO3/c21-15-7-9-19(17(23)11-15)26-20(24)12-25-18-8-6-14(10-16(18)22)13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of (4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate has a molecular weight of 496.58 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate is sourced from PubChem (CID 23012558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).