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

C22H19N3O6 — CID 135590226

IUPACN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C22H19N3O6/c1-30-20-12-15(11-19(22(20)27)25(28)29)13-23-24-21(26)14-31-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13,27H,14H2,1H3,(H,24,26)/b23-13+
InChIKeyGUBTUVUHBNSHDD-YDZHTSKRSA-N
MW421.41 g/mol
LogP3.51
Rot. Bonds8

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

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide (PubChem CID 135590226) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
PubChem CID135590226
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C22H19N3O6/c1-30-20-12-15(11-19(22(20)27)25(28)29)13-23-24-21(26)14-31-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13,27H,14H2,1H3,(H,24,26)/b23-13+
InChIKeyGUBTUVUHBNSHDD-YDZHTSKRSA-N
XLogP3.51
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.51
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': '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-iodophenoxy)acetamide
CID 135544833
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135830626
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-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 135738473
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
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 19165668
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 6002004
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135827937
N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 5446414
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 136699135

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide (CID 135590226) is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide is COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide?
The InChIKey is GUBTUVUHBNSHDD-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-30-20-12-15(11-19(22(20)27)25(28)29)13-23-24-21(26)14-31-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13,27H,14H2,1H3,(H,24,26)/b23-13+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide?
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide has a molecular weight of 421.41 g/mol, XLogP of 3.51, 8 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-phenylphenoxy)acetamide is sourced from PubChem (CID 135590226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).