3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid

C15H9BrCl2O5 — CID 54854965

IUPAC3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid
SMILESO=C(COc1c(Cl)cc(Cl)cc1Br)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C15H9BrCl2O5/c16-11-5-9(17)6-12(18)14(11)22-7-13(19)23-10-3-1-2-8(4-10)15(20)21/h1-6H,7H2,(H,20,21)
InChIKeyCODPPPBUAXIYBH-UHFFFAOYSA-N
MW420.04 g/mol
LogP4.44
Rot. Bonds5

About 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid

3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid (PubChem CID 54854965) has the molecular formula C15H9BrCl2O5 and a molecular weight of 420.04 g/mol. Its IUPAC name is 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid
PubChem CID54854965
Molecular FormulaC15H9BrCl2O5
Molecular Weight420.04 g/mol
Exact Mass417.90
IUPAC Name3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid
SMILESO=C(COc1c(Cl)cc(Cl)cc1Br)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C15H9BrCl2O5/c16-11-5-9(17)6-12(18)14(11)22-7-13(19)23-10-3-1-2-8(4-10)15(20)21/h1-6H,7H2,(H,20,21)
InChIKeyCODPPPBUAXIYBH-UHFFFAOYSA-N
XLogP4.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.04
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoate
CID 17169718
3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854730
3-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
CID 54855036
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
2-(2-bromo-4,6-dichlorophenoxy)acetamide
CID 17096616
3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate
CID 17161374
2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 17096623
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3266513
3-(2,4-dichlorobenzoyl)oxybenzoic acid
CID 54854766
(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011020
2-phenoxyethyl 3-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17161809

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid (CID 54854965) is 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid is O=C(COc1c(Cl)cc(Cl)cc1Br)Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid?
The InChIKey is CODPPPBUAXIYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2O5/c16-11-5-9(17)6-12(18)14(11)22-7-13(19)23-10-3-1-2-8(4-10)15(20)21/h1-6H,7H2,(H,20,21).
What are the key properties of 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid?
3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid has a molecular weight of 420.04 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).