N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C23H18N4O5 — CID 135446673

IUPACN-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O5/c28-20-12-8-17(9-13-20)15-24-26-23(30)21(25-22(29)18-4-2-1-3-5-18)14-16-6-10-19(11-7-16)27(31)32/h1-15,28H,(H,25,29)(H,26,30)/b21-14-,24-15+
InChIKeyXNCDXCIKBQUDAL-GYTCFKOFSA-N
MW430.42 g/mol
LogP3.22
Rot. Bonds7

About N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135446673) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID135446673
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC NameN-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O5/c28-20-12-8-17(9-13-20)15-24-26-23(30)21(25-22(29)18-4-2-1-3-5-18)14-16-6-10-19(11-7-16)27(31)32/h1-15,28H,(H,25,29)(H,26,30)/b21-14-,24-15+
InChIKeyXNCDXCIKBQUDAL-GYTCFKOFSA-N
XLogP3.22
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

4-{2-[({4-Nitrobenzoyl}amino)acetyl]carbohydrazonoyl}phenyl benzoate
CID 6016188
4-[2-(3-hydroxybenzylidene)hydrazino]-3-nitro-N-(4-methylphenyl)benzamide
CID 9648076
N-(4-{N'-[(E)-(3-Hydroxyphenyl)methylidene]hydrazinecarbonyl}phenyl)-3-nitrobenzamide
CID 46496335
N-(2-(4-nitrophenyl)-1-{[2-(2,3,4-trihydroxybenzylidene)hydrazino]carbonyl}vinyl)benzamide
CID 135446674
4-nitro-N-[1-oxidanylidene-1-[2-[(E)-(2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]-3-(phenylmethylsulfanyl)propan-2-yl]benzamide
CID 135476883
4-[2-(2-hydroxybenzylidene)hydrazino]-3-nitro-N-(2-methylphenyl)benzamide
CID 135489027
4-Fluoro-N-({N'-[(E)-(4-hydroxy-3-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 135521495
2-Hydroxy-N'-[(E)-(4-nitrophenyl)methylidene]benzohydrazide
CID 6870740
4-hydroxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 5717228
N'-(4-hydroxybenzylidene)-4-nitrobenzohydrazide
CID 135458762
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4509211
N-{(1E)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-(3-hydroxy-4-nitrobenzylidene)hydrazinyl]-3-oxoprop-1-en-2-yl}benzamide
CID 9599309

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 135446673) is N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XNCDXCIKBQUDAL-GYTCFKOFSA-N. The full InChI is InChI=1S/C23H18N4O5/c28-20-12-8-17(9-13-20)15-24-26-23(30)21(25-22(29)18-4-2-1-3-5-18)14-16-6-10-19(11-7-16)27(31)32/h1-15,28H,(H,25,29)(H,26,30)/b21-14-,24-15+.
What are the key properties of N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 430.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135446673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).