(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate

C20H14BrClO3 — CID 23010693

IUPAC(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Br)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C20H14BrClO3/c21-17-12-15(22)10-11-19(17)24-13-20(23)25-18-9-5-4-8-16(18)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyBYMQYJADCQXFFJ-UHFFFAOYSA-N
MW417.69 g/mol
LogP5.75
Rot. Bonds5

About (2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate

(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 23010693) has the molecular formula C20H14BrClO3 and a molecular weight of 417.69 g/mol. Its IUPAC name is (2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID23010693
Molecular FormulaC20H14BrClO3
Molecular Weight417.69 g/mol
Exact Mass415.98
IUPAC Name(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Br)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C20H14BrClO3/c21-17-12-15(22)10-11-19(17)24-13-20(23)25-18-9-5-4-8-16(18)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyBYMQYJADCQXFFJ-UHFFFAOYSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.69
LogP ≤ 55.75
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-(2-bromo-4-chlorophenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 3479657
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
CID 1299015
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(3,4-dichlorophenyl) 2-(2-phenylphenoxy)acetate
CID 7959580
(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854181
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-2-(4-phenylphenoxy)acetohydrazide
CID 2210119
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]acetohydrazide
CID 5229550
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of (2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate (CID 23010693) is (2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for (2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for (2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate is O=C(COc1ccc(Cl)cc1Br)Oc1ccccc1-c1ccccc1.
What is the InChIKey of (2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is BYMQYJADCQXFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClO3/c21-17-12-15(22)10-11-19(17)24-13-20(23)25-18-9-5-4-8-16(18)14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of (2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate?
(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 417.69 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 23010693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).