N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide

C25H19N3O4 — CID 139971966

IUPACN-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide
SMILESN#C/C(=C\C=C\c1ccc([N+](=O)[O-])cc1)NC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19N3O4/c26-18-22(13-7-8-19-14-16-23(17-15-19)28(31)32)27-24(29)25(30,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-17,30H,(H,27,29)/b8-7+,22-13+
InChIKeyPGMCJYMSLSIXJG-CASIMXJUSA-N
MW425.44 g/mol
LogP4.07
Rot. Bonds7

About N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide

N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide (PubChem CID 139971966) has the molecular formula C25H19N3O4 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide
PubChem CID139971966
Molecular FormulaC25H19N3O4
Molecular Weight425.44 g/mol
Exact Mass425.14
IUPAC NameN-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide
SMILESN#C/C(=C\C=C\c1ccc([N+](=O)[O-])cc1)NC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19N3O4/c26-18-22(13-7-8-19-14-16-23(17-15-19)28(31)32)27-24(29)25(30,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-17,30H,(H,27,29)/b8-7+,22-13+
InChIKeyPGMCJYMSLSIXJG-CASIMXJUSA-N
XLogP4.07
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-[(E)-[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-2,2-diphenylacetamide
CID 5338017
2-hydroxy-N-[(E)-(4-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 6881941
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
2-hydroxy-2-(4-nitrophenyl)-2-phenylacetamide
CID 18510702
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 5382806
N-[(2E,4Z)-1-(methylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 20833660
tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane
CID 102342625
4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 7032585
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
CID 15061744
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide?
The IUPAC name of N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide (CID 139971966) is N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide.
What is the SMILES notation for N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide?
The canonical SMILES for N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide is N#C/C(=C\C=C\c1ccc([N+](=O)[O-])cc1)NC(=O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide?
The InChIKey is PGMCJYMSLSIXJG-CASIMXJUSA-N. The full InChI is InChI=1S/C25H19N3O4/c26-18-22(13-7-8-19-14-16-23(17-15-19)28(31)32)27-24(29)25(30,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-17,30H,(H,27,29)/b8-7+,22-13+.
What are the key properties of N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide?
N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide has a molecular weight of 425.44 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide is sourced from PubChem (CID 139971966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).