(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate

C21H13BrCl2O4 — CID 23012598

IUPAC(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESO=Cc1cc(Cl)cc(Cl)c1OC(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C21H13BrCl2O4/c22-17-9-14(13-4-2-1-3-5-13)6-7-19(17)27-12-20(26)28-21-15(11-25)8-16(23)10-18(21)24/h1-11H,12H2
InChIKeyBMCIJNZWMVWMEA-UHFFFAOYSA-N
MW480.14 g/mol
LogP6.22
Rot. Bonds6

About (2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate

(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate (PubChem CID 23012598) has the molecular formula C21H13BrCl2O4 and a molecular weight of 480.14 g/mol. Its IUPAC name is (2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate.

Molecular Properties

Compound Name(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
PubChem CID23012598
Molecular FormulaC21H13BrCl2O4
Molecular Weight480.14 g/mol
Exact Mass477.94
IUPAC Name(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
SMILESO=Cc1cc(Cl)cc(Cl)c1OC(=O)COc1ccc(-c2ccccc2)cc1Br
InChIInChI=1S/C21H13BrCl2O4/c22-17-9-14(13-4-2-1-3-5-13)6-7-19(17)27-12-20(26)28-21-15(11-25)8-16(23)10-18(21)24/h1-11H,12H2
InChIKeyBMCIJNZWMVWMEA-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.14
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
(2-methoxyphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012554
(2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate
CID 23013347
(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010693
(4-tert-butyl-2-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012604
(4-nitrophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012567
2-(2-bromo-4-phenylphenoxy)-N-(4-chlorophenyl)acetamide
CID 4960591
(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

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The IUPAC name of (2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate (CID 23012598) is (2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate.
What is the SMILES notation for (2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The canonical SMILES for (2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate is O=Cc1cc(Cl)cc(Cl)c1OC(=O)COc1ccc(-c2ccccc2)cc1Br.
What is the InChIKey of (2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
The InChIKey is BMCIJNZWMVWMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrCl2O4/c22-17-9-14(13-4-2-1-3-5-13)6-7-19(17)27-12-20(26)28-21-15(11-25)8-16(23)10-18(21)24/h1-11H,12H2.
What are the key properties of (2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate?
(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate has a molecular weight of 480.14 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate is sourced from PubChem (CID 23012598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).