2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

C22H17BrIN3O4 — CID 136802144

IUPAC2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc(I)c1O
InChIInChI=1S/C22H17BrIN3O4/c1-31-19-11-13(10-18(24)20(19)28)12-25-27-21(29)14-6-8-15(9-7-14)26-22(30)16-4-2-3-5-17(16)23/h2-12,28H,1H3,(H,26,30)(H,27,29)/b25-12-
InChIKeyYOXDOWJCADSSQG-ROTLSHHCSA-N
MW594.20 g/mol
LogP4.78
Rot. Bonds6

About 2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 136802144) has the molecular formula C22H17BrIN3O4 and a molecular weight of 594.20 g/mol. Its IUPAC name is 2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID136802144
Molecular FormulaC22H17BrIN3O4
Molecular Weight594.20 g/mol
Exact Mass592.94
IUPAC Name2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc(I)c1O
InChIInChI=1S/C22H17BrIN3O4/c1-31-19-11-13(10-18(24)20(19)28)12-25-27-21(29)14-6-8-15(9-7-14)26-22(30)16-4-2-3-5-17(16)23/h2-12,28H,1H3,(H,26,30)(H,27,29)/b25-12-
InChIKeyYOXDOWJCADSSQG-ROTLSHHCSA-N
XLogP4.78
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.20
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 135929951
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
CID 136914355
N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methoxybenzamide
CID 137117330
N-[2-[[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 3395997
2-bromo-N-[4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 135510989
4-acetamido-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3909955
2-bromo-N-[4-[[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 135419971
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-methoxybenzamide
CID 137117417
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
methyl 2-[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 124537111
N-[4-[[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-methylbenzamide
CID 135560246
N-[4-[[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 171134368

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 136802144) is 2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is COc1cc(/C=N\NC(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)cc(I)c1O.
What is the InChIKey of 2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is YOXDOWJCADSSQG-ROTLSHHCSA-N. The full InChI is InChI=1S/C22H17BrIN3O4/c1-31-19-11-13(10-18(24)20(19)28)12-25-27-21(29)14-6-8-15(9-7-14)26-22(30)16-4-2-3-5-17(16)23/h2-12,28H,1H3,(H,26,30)(H,27,29)/b25-12-.
What are the key properties of 2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 594.20 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 136802144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).