N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide

C16H14IN3O6 — CID 135544833

IUPACN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(I)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14IN3O6/c1-25-14-7-10(6-13(16(14)22)20(23)24)8-18-19-15(21)9-26-12-4-2-11(17)3-5-12/h2-8,22H,9H2,1H3,(H,19,21)/b18-8+
InChIKeyYDPIWYUTAKMBOX-QGMBQPNBSA-N
MW471.21 g/mol
LogP2.44
Rot. Bonds7

About N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide (PubChem CID 135544833) has the molecular formula C16H14IN3O6 and a molecular weight of 471.21 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
PubChem CID135544833
Molecular FormulaC16H14IN3O6
Molecular Weight471.21 g/mol
Exact Mass470.99
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(I)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14IN3O6/c1-25-14-7-10(6-13(16(14)22)20(23)24)8-18-19-15(21)9-26-12-4-2-11(17)3-5-12/h2-8,22H,9H2,1H3,(H,19,21)/b18-8+
InChIKeyYDPIWYUTAKMBOX-QGMBQPNBSA-N
XLogP2.44
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.21
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590226
2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135643748
2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 3899289
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135830626
2-(2-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135726553
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135804971
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide
CID 137268508
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 19165668
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 135738473
2-(4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135643860
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137057697

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide (CID 135544833) is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide is COc1cc(/C=N/NC(=O)COc2ccc(I)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide?
The InChIKey is YDPIWYUTAKMBOX-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H14IN3O6/c1-25-14-7-10(6-13(16(14)22)20(23)24)8-18-19-15(21)9-26-12-4-2-11(17)3-5-12/h2-8,22H,9H2,1H3,(H,19,21)/b18-8+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide?
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide has a molecular weight of 471.21 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide is sourced from PubChem (CID 135544833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).