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

C22H19N3O6 — CID 135590228

IUPACN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O6/c1-30-22-19(26)12-9-17(21(22)25(28)29)13-23-24-20(27)14-31-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-13,26H,14H2,1H3,(H,24,27)/b23-13+
InChIKeyQASGACOBUVIAEN-YDZHTSKRSA-N
MW421.41 g/mol
LogP3.51
Rot. Bonds8

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

N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide (PubChem CID 135590228) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
PubChem CID135590228
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O6/c1-30-22-19(26)12-9-17(21(22)25(28)29)13-23-24-20(27)14-31-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-13,26H,14H2,1H3,(H,24,27)/b23-13+
InChIKeyQASGACOBUVIAEN-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

[2-methoxy-3-nitro-4-[[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 71950464
2-anilino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 136713274
methyl N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]carbamate
CID 135642261
N-[(E)-(4-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590241
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590226
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 6002004
2-(4-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590230
N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5432415
N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 4561292
2-fluoro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
CID 136713263
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135852679

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide (CID 135590228) is N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide is COc1c(O)ccc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide?
The InChIKey is QASGACOBUVIAEN-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-30-22-19(26)12-9-17(21(22)25(28)29)13-23-24-20(27)14-31-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-13,26H,14H2,1H3,(H,24,27)/b23-13+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide?
N-[(E)-(4-hydroxy-3-methoxy-2-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-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide is sourced from PubChem (CID 135590228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).