N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

C17H14F3N3O5 — CID 135592514

IUPACN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3N3O5/c1-28-14-8-13(23(26)27)7-11(16(14)25)9-21-22-15(24)6-10-3-2-4-12(5-10)17(18,19)20/h2-5,7-9,25H,6H2,1H3,(H,22,24)/b21-9+
InChIKeyCHOFFLOOKVDRCV-ZVBGSRNCSA-N
MW397.31 g/mol
LogP3.02
Rot. Bonds6

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

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 135592514) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID135592514
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3N3O5/c1-28-14-8-13(23(26)27)7-11(16(14)25)9-21-22-15(24)6-10-3-2-4-12(5-10)17(18,19)20/h2-5,7-9,25H,6H2,1H3,(H,22,24)/b21-9+
InChIKeyCHOFFLOOKVDRCV-ZVBGSRNCSA-N
XLogP3.02
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyano-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135439717
3-(3,4-dihydroxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]propionamide
CID 56642883
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 135464691
N'-[(1E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135497963
2-hydroxy-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,2-diphenylacetohydrazide
CID 135613280
(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
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
2-(4,5-dimethoxy-2-nitrophenyl)-N'-[(E)-(4-nitrophenyl)methylidene]acetohydrazide
CID 6871187
N'-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-oxo-4-phenylpyrrolidine-3-carbohydrazide
CID 135643661

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 135592514) is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CHOFFLOOKVDRCV-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c1-28-14-8-13(23(26)27)7-11(16(14)25)9-21-22-15(24)6-10-3-2-4-12(5-10)17(18,19)20/h2-5,7-9,25H,6H2,1H3,(H,22,24)/b21-9+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 397.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135592514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).