N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

C25H24Br2N2O3 — CID 135576961

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
SMILESCc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cc(Br)cc(Br)c3O)cc2)c1
InChIInChI=1S/C25H24Br2N2O3/c1-15(2)21-9-4-16(3)10-23(21)32-14-17-5-7-18(8-6-17)25(31)29-28-13-19-11-20(26)12-22(27)24(19)30/h4-13,15,30H,14H2,1-3H3,(H,29,31)/b28-13+
InChIKeyXRHLMXUHJPPEEB-XODNFHPESA-N
MW560.29 g/mol
LogP6.69
Rot. Bonds7

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (PubChem CID 135576961) has the molecular formula C25H24Br2N2O3 and a molecular weight of 560.29 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
PubChem CID135576961
Molecular FormulaC25H24Br2N2O3
Molecular Weight560.29 g/mol
Exact Mass558.02
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
SMILESCc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cc(Br)cc(Br)c3O)cc2)c1
InChIInChI=1S/C25H24Br2N2O3/c1-15(2)21-9-4-16(3)10-23(21)32-14-17-5-7-18(8-6-17)25(31)29-28-13-19-11-20(26)12-22(27)24(19)30/h4-13,15,30H,14H2,1-3H3,(H,29,31)/b28-13+
InChIKeyXRHLMXUHJPPEEB-XODNFHPESA-N
XLogP6.69
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.29
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

4-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 2368223
N-[(4-cyanophenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 2429201
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethylbenzamide
CID 135934987
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 3797767
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 6112531
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 137160331
4-bromo-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135642919
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(2-methylpropanoylamino)benzamide
CID 135460589
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135645121
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide
CID 2370159
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6869999
N-[(Z)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 5457854

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide (CID 135576961) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N/N=C/c3cc(Br)cc(Br)c3O)cc2)c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
The InChIKey is XRHLMXUHJPPEEB-XODNFHPESA-N. The full InChI is InChI=1S/C25H24Br2N2O3/c1-15(2)21-9-4-16(3)10-23(21)32-14-17-5-7-18(8-6-17)25(31)29-28-13-19-11-20(26)12-22(27)24(19)30/h4-13,15,30H,14H2,1-3H3,(H,29,31)/b28-13+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide has a molecular weight of 560.29 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzamide is sourced from PubChem (CID 135576961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).