2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid

C11H12BrClO5 — CID 171860864

IUPAC2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1C(O)C(O)CBr
InChIInChI=1S/C11H12BrClO5/c12-4-8(14)11(17)7-2-1-6(13)3-9(7)18-5-10(15)16/h1-3,8,11,14,17H,4-5H2,(H,15,16)
InChIKeyXWOXLNRTCAEGAJ-UHFFFAOYSA-N
MW339.57 g/mol
LogP1.59
Rot. Bonds6

About 2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid

2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid (PubChem CID 171860864) has the molecular formula C11H12BrClO5 and a molecular weight of 339.57 g/mol. Its IUPAC name is 2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid
PubChem CID171860864
Molecular FormulaC11H12BrClO5
Molecular Weight339.57 g/mol
Exact Mass337.96
IUPAC Name2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1C(O)C(O)CBr
InChIInChI=1S/C11H12BrClO5/c12-4-8(14)11(17)7-2-1-6(13)3-9(7)18-5-10(15)16/h1-3,8,11,14,17H,4-5H2,(H,15,16)
InChIKeyXWOXLNRTCAEGAJ-UHFFFAOYSA-N
XLogP1.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
CID 171896472
2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid
CID 171883931
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
CID 68981824
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
CID 171859552
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
2-(2-acetyl-5-chlorophenoxy)acetic acid
CID 963906
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
2-[2-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetic acid
CID 170820478
2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid (CID 171860864) is 2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid is O=C(O)COc1cc(Cl)ccc1C(O)C(O)CBr.
What is the InChIKey of 2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid?
The InChIKey is XWOXLNRTCAEGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO5/c12-4-8(14)11(17)7-2-1-6(13)3-9(7)18-5-10(15)16/h1-3,8,11,14,17H,4-5H2,(H,15,16).
What are the key properties of 2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid?
2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid has a molecular weight of 339.57 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-1,2-dihydroxypropyl)-5-chlorophenoxy]acetic acid is sourced from PubChem (CID 171860864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).