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

C25H22N4O5 — CID 3093233

IUPACN-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(C=NNC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N4O5/c1-2-34-22-13-11-18(12-14-22)17-26-28-25(31)23(27-24(30)20-8-4-3-5-9-20)16-19-7-6-10-21(15-19)29(32)33/h3-17H,2H2,1H3,(H,27,30)(H,28,31)
InChIKeyATWZLQKGYNSNAC-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.91
Rot. Bonds9

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

N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3093233) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3093233
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC NameN-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(C=NNC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H22N4O5/c1-2-34-22-13-11-18(12-14-22)17-26-28-25(31)23(27-24(30)20-8-4-3-5-9-20)16-19-7-6-10-21(15-19)29(32)33/h3-17H,2H2,1H3,(H,27,30)(H,28,31)
InChIKeyATWZLQKGYNSNAC-UHFFFAOYSA-N
XLogP3.91
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
N-[(Z)-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
CID 129437546
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129441365
N-(4-ethoxyphenyl)-N'-[(3-nitrophenyl)methylideneamino]oxamide
CID 3528185
N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
CID 135419833
N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496702
N-[(Z)-3-[(2Z)-2-[(3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
CID 6322113
[3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 7074013
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207080
N-[(Z)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207079

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 3093233) is N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(C=NNC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ATWZLQKGYNSNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-2-34-22-13-11-18(12-14-22)17-26-28-25(31)23(27-24(30)20-8-4-3-5-9-20)16-19-7-6-10-21(15-19)29(32)33/h3-17H,2H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 458.47 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3093233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).