2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid

C17H15BrCl2N2O4 — CID 91094248

IUPAC2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid
SMILES[H]/N=N/C(c1ccc(Cl)c(Cl)c1)c1cc(Br)c(OCC(=O)O)c(OCC)c1
InChIInChI=1S/C17H15BrCl2N2O4/c1-2-25-14-7-10(5-11(18)17(14)26-8-15(23)24)16(22-21)9-3-4-12(19)13(20)6-9/h3-7,16,21H,2,8H2,1H3,(H,23,24)/b22-21+
InChIKeyPURXCEXGKSZOQC-QURGRASLSA-N
MW462.13 g/mol
LogP5.74
Rot. Bonds8

About 2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid

2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 91094248) has the molecular formula C17H15BrCl2N2O4 and a molecular weight of 462.13 g/mol. Its IUPAC name is 2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid
PubChem CID91094248
Molecular FormulaC17H15BrCl2N2O4
Molecular Weight462.13 g/mol
Exact Mass459.96
IUPAC Name2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid
SMILES[H]/N=N/C(c1ccc(Cl)c(Cl)c1)c1cc(Br)c(OCC(=O)O)c(OCC)c1
InChIInChI=1S/C17H15BrCl2N2O4/c1-2-25-14-7-10(5-11(18)17(14)26-8-15(23)24)16(22-21)9-3-4-12(19)13(20)6-9/h3-7,16,21H,2,8H2,1H3,(H,23,24)/b22-21+
InChIKeyPURXCEXGKSZOQC-QURGRASLSA-N
XLogP5.74
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.13
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid (CID 91094248) is 2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid is [H]/N=N/C(c1ccc(Cl)c(Cl)c1)c1cc(Br)c(OCC(=O)O)c(OCC)c1.
What is the InChIKey of 2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is PURXCEXGKSZOQC-QURGRASLSA-N. The full InChI is InChI=1S/C17H15BrCl2N2O4/c1-2-25-14-7-10(5-11(18)17(14)26-8-15(23)24)16(22-21)9-3-4-12(19)13(20)6-9/h3-7,16,21H,2,8H2,1H3,(H,23,24)/b22-21+.
What are the key properties of 2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid?
2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 462.13 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[diazenyl-(3,4-dichlorophenyl)methyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 91094248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).