4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid

C23H19Br2NO4 — CID 126206268

IUPAC4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCCOc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H19Br2NO4/c1-2-29-20-9-7-19(8-10-20)26-13-17-11-18(24)12-21(25)22(17)30-14-15-3-5-16(6-4-15)23(27)28/h3-13H,2,14H2,1H3,(H,27,28)/b26-13+
InChIKeyFWSVIZDIASUAGY-LGJNPRDNSA-N
MW533.22 g/mol
LogP6.64
Rot. Bonds8

About 4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid

4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126206268) has the molecular formula C23H19Br2NO4 and a molecular weight of 533.22 g/mol. Its IUPAC name is 4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126206268
Molecular FormulaC23H19Br2NO4
Molecular Weight533.22 g/mol
Exact Mass530.97
IUPAC Name4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCCOc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H19Br2NO4/c1-2-29-20-9-7-19(8-10-20)26-13-17-11-18(24)12-21(25)22(17)30-14-15-3-5-16(6-4-15)23(27)28/h3-13H,2,14H2,1H3,(H,27,28)/b26-13+
InChIKeyFWSVIZDIASUAGY-LGJNPRDNSA-N
XLogP6.64
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.22
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126221971
4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid
CID 126082413
1-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)methanimine
CID 126208407
1-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126220487
1-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126205449
4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126222034
[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126223317
N-(4-chlorophenyl)-1-(3,5-dibromo-2-ethoxyphenyl)methanimine
CID 581457
1-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126207810
4-[[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126220648
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
1-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223204

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126206268) is 4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid is CCOc1ccc(/N=C/c2cc(Br)cc(Br)c2OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is FWSVIZDIASUAGY-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H19Br2NO4/c1-2-29-20-9-7-19(8-10-20)26-13-17-11-18(24)12-21(25)22(17)30-14-15-3-5-16(6-4-15)23(27)28/h3-13H,2,14H2,1H3,(H,27,28)/b26-13+.
What are the key properties of 4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 533.22 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126206268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).