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

C20H14BrClO3 — CID 23010692

IUPAC(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Br)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H14BrClO3/c21-18-12-16(22)8-11-19(18)24-13-20(23)25-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyBCLQZEOYKXCVHT-UHFFFAOYSA-N
MW417.69 g/mol
LogP5.75
Rot. Bonds5

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

(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 23010692) has the molecular formula C20H14BrClO3 and a molecular weight of 417.69 g/mol. Its IUPAC name is (4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID23010692
Molecular FormulaC20H14BrClO3
Molecular Weight417.69 g/mol
Exact Mass415.98
IUPAC Name(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
SMILESO=C(COc1ccc(Cl)cc1Br)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H14BrClO3/c21-18-12-16(22)8-11-19(18)24-13-20(23)25-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyBCLQZEOYKXCVHT-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

N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-2-(4-phenylphenoxy)acetohydrazide
CID 2210119
(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010693
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012567
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
[4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010707
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 19220048
(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012598
(4-bromophenyl) 2-(2,5-dichlorophenoxy)acetate
CID 19179126
(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
CID 1299015

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of (4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate (CID 23010692) is (4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for (4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for (4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate is O=C(COc1ccc(Cl)cc1Br)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is BCLQZEOYKXCVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClO3/c21-18-12-16(22)8-11-19(18)24-13-20(23)25-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-12H,13H2.
What are the key properties of (4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate?
(4-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 (4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 23010692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).