ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate

C16H13Br2NO3 — CID 1286584

IUPACethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C16H13Br2NO3/c1-2-22-16(21)10-3-5-13(6-4-10)19-9-11-7-12(17)8-14(18)15(11)20/h3-9,20H,2H2,1H3/b19-9+
InChIKeyJYVHDSRUOTWITJ-DJKKODMXSA-N
MW427.09 g/mol
LogP4.84
Rot. Bonds4

About ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate

ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate (PubChem CID 1286584) has the molecular formula C16H13Br2NO3 and a molecular weight of 427.09 g/mol. Its IUPAC name is ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
PubChem CID1286584
Molecular FormulaC16H13Br2NO3
Molecular Weight427.09 g/mol
Exact Mass424.93
IUPAC Nameethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C16H13Br2NO3/c1-2-22-16(21)10-3-5-13(6-4-10)19-9-11-7-12(17)8-14(18)15(11)20/h3-9,20H,2H2,1H3/b19-9+
InChIKeyJYVHDSRUOTWITJ-DJKKODMXSA-N
XLogP4.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.09
LogP ≤ 54.84
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

ethyl 4-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]benzoate
CID 1237452
ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate
CID 4095582
ethyl 4-[[2-hydroxy-4-[(4-methoxyphenyl)diazenyl]phenyl]methylideneamino]benzoate
CID 3578140
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
ethyl 4-[[4-bromo-5-(dimethylamino)furan-2-yl]methylideneamino]benzoate
CID 23819009
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
CID 137006345
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
1-[4-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]phenyl]ethanone
CID 5186013
2,4-dibromo-6-[[4-[2-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenol
CID 4996119
2,4-dibromo-6-[[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenol
CID 4655751
4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126206268
N-(4-chlorophenyl)-1-(3,5-dibromo-2-ethoxyphenyl)methanimine
CID 581457

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate (CID 1286584) is ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate?
The InChIKey is JYVHDSRUOTWITJ-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13Br2NO3/c1-2-22-16(21)10-3-5-13(6-4-10)19-9-11-7-12(17)8-14(18)15(11)20/h3-9,20H,2H2,1H3/b19-9+.
What are the key properties of ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate?
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate has a molecular weight of 427.09 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 1286584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).