2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid

C14H11Br2NO4 — CID 68839222

IUPAC2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid
SMILESNc1ccc(Oc2c(Br)cc(OCC(=O)O)cc2Br)cc1
InChIInChI=1S/C14H11Br2NO4/c15-11-5-10(20-7-13(18)19)6-12(16)14(11)21-9-3-1-8(17)2-4-9/h1-6H,7,17H2,(H,18,19)
InChIKeyREPZAHOXQAWYAL-UHFFFAOYSA-N
MW417.05 g/mol
LogP4.05
Rot. Bonds5

About 2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid

2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid (PubChem CID 68839222) has the molecular formula C14H11Br2NO4 and a molecular weight of 417.05 g/mol. Its IUPAC name is 2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid
PubChem CID68839222
Molecular FormulaC14H11Br2NO4
Molecular Weight417.05 g/mol
Exact Mass414.91
IUPAC Name2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid
SMILESNc1ccc(Oc2c(Br)cc(OCC(=O)O)cc2Br)cc1
InChIInChI=1S/C14H11Br2NO4/c15-11-5-10(20-7-13(18)19)6-12(16)14(11)21-9-3-1-8(17)2-4-9/h1-6H,7,17H2,(H,18,19)
InChIKeyREPZAHOXQAWYAL-UHFFFAOYSA-N
XLogP4.05
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.05
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-bromo-6-methylphenoxy)acetic acid
CID 130156250
2-(3-bromo-4-fluorophenoxy)acetic acid
CID 83231542
2-(4-bromo-3-chlorophenoxy)acetic acid
CID 22633682
methyl 3-[4-(4-aminophenoxy)-3,5-dibromophenyl]-2-fluoropropanoate
CID 57435286
4-[4-[3-[4-(4-aminophenoxy)-3,5-dibromophenyl]butan-2-yl]-2,6-dibromophenoxy]aniline
CID 141086120
2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
CID 24867222
2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
CID 24867224
2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
CID 22669370
2-(4-bromo-3-ethylphenoxy)acetic acid
CID 14207512
4-aminophenol;2-(4-formylphenoxy)acetic acid
CID 88661366
2-(3-bromo-4-chloro-5-fluorophenoxy)acetic acid
CID 163279434
2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid
CID 82039012

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid?
The IUPAC name of 2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid (CID 68839222) is 2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid.
What is the SMILES notation for 2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid?
The canonical SMILES for 2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid is Nc1ccc(Oc2c(Br)cc(OCC(=O)O)cc2Br)cc1.
What is the InChIKey of 2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid?
The InChIKey is REPZAHOXQAWYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO4/c15-11-5-10(20-7-13(18)19)6-12(16)14(11)21-9-3-1-8(17)2-4-9/h1-6H,7,17H2,(H,18,19).
What are the key properties of 2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid?
2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid has a molecular weight of 417.05 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenoxy)-3,5-dibromophenoxy]acetic acid is sourced from PubChem (CID 68839222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).