N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

C17H16BrIN2O4 — CID 135579470

IUPACN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2cc(Br)cc(I)c2O)cc1OC
InChIInChI=1S/C17H16BrIN2O4/c1-24-14-4-3-10(5-15(14)25-2)6-16(22)21-20-9-11-7-12(18)8-13(19)17(11)23/h3-5,7-9,23H,6H2,1-2H3,(H,21,22)/b20-9+
InChIKeyPVSZDYPBQXSKFQ-AWQFTUOYSA-N
MW519.13 g/mol
LogP3.47
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 135579470) has the molecular formula C17H16BrIN2O4 and a molecular weight of 519.13 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID135579470
Molecular FormulaC17H16BrIN2O4
Molecular Weight519.13 g/mol
Exact Mass517.93
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2cc(Br)cc(I)c2O)cc1OC
InChIInChI=1S/C17H16BrIN2O4/c1-24-14-4-3-10(5-15(14)25-2)6-16(22)21-20-9-11-7-12(18)8-13(19)17(11)23/h3-5,7-9,23H,6H2,1-2H3,(H,21,22)/b20-9+
InChIKeyPVSZDYPBQXSKFQ-AWQFTUOYSA-N
XLogP3.47
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.13
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 136800675
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 135579484
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 137168040
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135579478
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
2-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135579428
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-methoxybenzamide
CID 137043306
N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126367316
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
N-[(Z)-(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 136801961
[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 136887163
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 136695896

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (CID 135579470) is N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N/N=C/c2cc(Br)cc(I)c2O)cc1OC.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is PVSZDYPBQXSKFQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16BrIN2O4/c1-24-14-4-3-10(5-15(14)25-2)6-16(22)21-20-9-11-7-12(18)8-13(19)17(11)23/h3-5,7-9,23H,6H2,1-2H3,(H,21,22)/b20-9+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 519.13 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 135579470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).