2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid

C13H16BrNO4 — CID 86814326

IUPAC2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid
SMILESCC(C)(C)O/N=C/c1ccc(OCC(=O)O)c(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)19-15-7-9-4-5-11(10(14)6-9)18-8-12(16)17/h4-7H,8H2,1-3H3,(H,16,17)/b15-7+
InChIKeyFWGZNRQJGJKMQK-VIZOYTHASA-N
MW330.18 g/mol
LogP3.06
Rot. Bonds5

About 2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid

2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid (PubChem CID 86814326) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid
PubChem CID86814326
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid
SMILESCC(C)(C)O/N=C/c1ccc(OCC(=O)O)c(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)19-15-7-9-4-5-11(10(14)6-9)18-8-12(16)17/h4-7H,8H2,1-3H3,(H,16,17)/b15-7+
InChIKeyFWGZNRQJGJKMQK-VIZOYTHASA-N
XLogP3.06
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]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

Related Compounds

2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid
CID 126206778
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
2-(2-bromo-4-sulfamoylphenoxy)acetic acid
CID 43164345
2-[5-[(E)-hydroxyiminomethyl]-2-methoxyphenoxy]acetic acid
CID 87800721
2-[2-bromo-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126202027
2-[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 4922524
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
2-[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2236202
2-[2-bromo-4-[(4-tert-butylphenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 126375425
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
2-(2-bromo-4-formylphenoxy)-N,N-dimethylacetamide
CID 60623792

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid (CID 86814326) is 2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid is CC(C)(C)O/N=C/c1ccc(OCC(=O)O)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid?
The InChIKey is FWGZNRQJGJKMQK-VIZOYTHASA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(2,3)19-15-7-9-4-5-11(10(14)6-9)18-8-12(16)17/h4-7H,8H2,1-3H3,(H,16,17)/b15-7+.
What are the key properties of 2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid?
2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid has a molecular weight of 330.18 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 86814326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).