(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide

C17H16N4O5 — CID 166639984

IUPAC(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1/N=N/C(C(=O)Nc1ccccc1)=C(\C)O
InChIInChI=1S/C17H16N4O5/c1-11(22)16(17(23)18-12-6-4-3-5-7-12)20-19-14-9-8-13(21(24)25)10-15(14)26-2/h3-10,22H,1-2H3,(H,18,23)/b16-11+,20-19+
InChIKeyRNNXIGUBMMBWKR-KERPIWHLSA-N
MW356.34 g/mol
LogP4.12
Rot. Bonds6

About (E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide

(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide (PubChem CID 166639984) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is (E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
PubChem CID166639984
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1/N=N/C(C(=O)Nc1ccccc1)=C(\C)O
InChIInChI=1S/C17H16N4O5/c1-11(22)16(17(23)18-12-6-4-3-5-7-12)20-19-14-9-8-13(21(24)25)10-15(14)26-2/h3-10,22H,1-2H3,(H,18,23)/b16-11+,20-19+
InChIKeyRNNXIGUBMMBWKR-KERPIWHLSA-N
XLogP4.12
TPSA126.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-methylbut-2-enamide
CID 135624062
(Z)-3-hydroxy-2-[(2-hydroxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 135941732
[(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate
CID 89092881
2-[(2,3-dimethyl-5-nitrophenyl)diazenyl]-3-methyl-N-phenylbut-2-enamide
CID 58518783
4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide
CID 147160024
N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium
CID 158839039
2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide
CID 54209235
N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide
CID 4066202
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-nitrophenolate);butan-1-amine;cobalt(3+);hydron
CID 135990919
methyl (E)-2-[(2,4-dinitrophenyl)diazenyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135404772
(2-methoxy-4-nitrophenyl)diazene;N-(2-methoxyphenyl)-2-methyl-3-oxobutanamide
CID 145295180

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide?
The IUPAC name of (E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide (CID 166639984) is (E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide.
What is the SMILES notation for (E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide?
The canonical SMILES for (E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide is COc1cc([N+](=O)[O-])ccc1/N=N/C(C(=O)Nc1ccccc1)=C(\C)O.
What is the InChIKey of (E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide?
The InChIKey is RNNXIGUBMMBWKR-KERPIWHLSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-11(22)16(17(23)18-12-6-4-3-5-7-12)20-19-14-9-8-13(21(24)25)10-15(14)26-2/h3-10,22H,1-2H3,(H,18,23)/b16-11+,20-19+.
What are the key properties of (E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide?
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide has a molecular weight of 356.34 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide is sourced from PubChem (CID 166639984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).