4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide

C23H20Br2N2O4 — CID 3661335

IUPAC4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1)c1ccc(O)cc1O
InChIInChI=1S/C23H20Br2N2O4/c1-13-9-19(24)22(20(25)10-13)31-12-15-3-5-16(6-4-15)23(30)27-26-14(2)18-8-7-17(28)11-21(18)29/h3-11,28-29H,12H2,1-2H3,(H,27,30)
InChIKeyZSXDXTREZAQIDK-UHFFFAOYSA-N
MW548.23 g/mol
LogP5.66
Rot. Bonds6

About 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide

4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide (PubChem CID 3661335) has the molecular formula C23H20Br2N2O4 and a molecular weight of 548.23 g/mol. Its IUPAC name is 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
PubChem CID3661335
Molecular FormulaC23H20Br2N2O4
Molecular Weight548.23 g/mol
Exact Mass545.98
IUPAC Name4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1)c1ccc(O)cc1O
InChIInChI=1S/C23H20Br2N2O4/c1-13-9-19(24)22(20(25)10-13)31-12-15-3-5-16(6-4-15)23(30)27-26-14(2)18-8-7-17(28)11-21(18)29/h3-11,28-29H,12H2,1-2H3,(H,27,30)
InChIKeyZSXDXTREZAQIDK-UHFFFAOYSA-N
XLogP5.66
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.23
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
CID 3906048
3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 135418721
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(Z)-5-methylhexan-2-ylideneamino]benzamide
CID 6293346
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methoxybenzamide
CID 135738429
N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
CID 3316986
4-[(4-ethoxyphenoxy)methyl]-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]benzamide
CID 135752121
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 4047183
N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-(dimethylamino)benzamide
CID 135858074
N-[1-(2-hydroxyphenyl)ethylideneamino]-4-phenylmethoxybenzamide
CID 4933076
N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 135607544
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 2370993
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 708171

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide?
The IUPAC name of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide (CID 3661335) is 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide is CC(=NNC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1)c1ccc(O)cc1O.
What is the InChIKey of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide?
The InChIKey is ZSXDXTREZAQIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2N2O4/c1-13-9-19(24)22(20(25)10-13)31-12-15-3-5-16(6-4-15)23(30)27-26-14(2)18-8-7-17(28)11-21(18)29/h3-11,28-29H,12H2,1-2H3,(H,27,30).
What are the key properties of 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide?
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide has a molecular weight of 548.23 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide is sourced from PubChem (CID 3661335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).