4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid

C15H11Br2NO4 — CID 126082413

IUPAC4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(Br)cc(Br)cc2/C=N\O)cc1
InChIInChI=1S/C15H11Br2NO4/c16-12-5-11(7-18-21)14(13(17)6-12)22-8-9-1-3-10(4-2-9)15(19)20/h1-7,21H,8H2,(H,19,20)/b18-7-
InChIKeyXAUWOCVSOGIOGY-WSVATBPTSA-N
MW429.06 g/mol
LogP4.30
Rot. Bonds5

About 4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid

4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126082413) has the molecular formula C15H11Br2NO4 and a molecular weight of 429.06 g/mol. Its IUPAC name is 4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126082413
Molecular FormulaC15H11Br2NO4
Molecular Weight429.06 g/mol
Exact Mass426.91
IUPAC Name4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2c(Br)cc(Br)cc2/C=N\O)cc1
InChIInChI=1S/C15H11Br2NO4/c16-12-5-11(7-18-21)14(13(17)6-12)22-8-9-1-3-10(4-2-9)15(19)20/h1-7,21H,8H2,(H,19,20)/b18-7-
InChIKeyXAUWOCVSOGIOGY-WSVATBPTSA-N
XLogP4.30
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.06
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126206268
4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126222034
N-[(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 3927693
N-[(3,5-dibromo-2-ethoxyphenyl)methylidene]hydroxylamine
CID 75574757
4-[[2,4-dibromo-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126074116
4-[[2,4-dibromo-6-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126079307
N-[[5-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 20986539
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)acetamide
CID 126367701
4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126077703
N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126367316
4-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzoic acid
CID 20986180

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid (CID 126082413) is 4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2c(Br)cc(Br)cc2/C=N\O)cc1.
What is the InChIKey of 4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is XAUWOCVSOGIOGY-WSVATBPTSA-N. The full InChI is InChI=1S/C15H11Br2NO4/c16-12-5-11(7-18-21)14(13(17)6-12)22-8-9-1-3-10(4-2-9)15(19)20/h1-7,21H,8H2,(H,19,20)/b18-7-.
What are the key properties of 4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid?
4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 429.06 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126082413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).