2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide

C22H19N3O6 — CID 135613280

IUPAC2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C22H19N3O6/c1-31-19-13-18(25(29)30)12-15(20(19)26)14-23-24-21(27)22(28,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,26,28H,1H3,(H,24,27)/b23-14+
InChIKeyKAJLYXCAZZNDCI-OEAKJJBVSA-N
MW421.41 g/mol
LogP2.70
Rot. Bonds7

About 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide

2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide (PubChem CID 135613280) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
PubChem CID135613280
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C22H19N3O6/c1-31-19-13-18(25(29)30)12-15(20(19)26)14-23-24-21(27)22(28,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,26,28H,1H3,(H,24,27)/b23-14+
InChIKeyKAJLYXCAZZNDCI-OEAKJJBVSA-N
XLogP2.70
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-hydroxy-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2,2-diphenylacetohydrazide
CID 135642278
2-cyano-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135439717
(Z)-N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-2-carbohydrazide
CID 135779769
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626
Methyl nzenesulfonohydrazide
CID 135433317
N-{4-[(2-{2-hydroxy-5-nitro-3-methoxybenzylidene}hydrazino)carbonyl]phenyl}-4-methylbenzamide
CID 135460507
2-(4,5-dimethoxy-2-nitrophenyl)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide
CID 6881954
2-(4,5-dimethoxy-2-nitrophenyl)-N'-[(E)-phenylmethylidene]acetohydrazide
CID 6881958
N'-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 135643661
N'-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 135647064
N'-[(1E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylene]-3-phenylpropanohydrazide
CID 135706720
4-Fluoro-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]benzohydrazide
CID 135591531

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide?
The IUPAC name of 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide (CID 135613280) is 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide?
The canonical SMILES for 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c1O.
What is the InChIKey of 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide?
The InChIKey is KAJLYXCAZZNDCI-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-31-19-13-18(25(29)30)12-15(20(19)26)14-23-24-21(27)22(28,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,26,28H,1H3,(H,24,27)/b23-14+.
What are the key properties of 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide?
2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide has a molecular weight of 421.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,2-diphenylacetamide is sourced from PubChem (CID 135613280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).