N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C25H22N4O7 — CID 135470812

IUPACN-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=N/NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc(OC)c1O
InChIInChI=1S/C25H22N4O7/c1-35-21-13-17(14-22(36-2)23(21)30)15-26-28-25(32)20(27-24(31)18-6-4-3-5-7-18)12-16-8-10-19(11-9-16)29(33)34/h3-15,30H,1-2H3,(H,27,31)(H,28,32)/b20-12+,26-15+
InChIKeyMMEDGIAZSUPTNQ-HASMNMLKSA-N
MW490.47 g/mol
LogP3.24
Rot. Bonds9

About N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135470812) has the molecular formula C25H22N4O7 and a molecular weight of 490.47 g/mol. Its IUPAC name is N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID135470812
Molecular FormulaC25H22N4O7
Molecular Weight490.47 g/mol
Exact Mass490.15
IUPAC NameN-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=N/NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc(OC)c1O
InChIInChI=1S/C25H22N4O7/c1-35-21-13-17(14-22(36-2)23(21)30)15-26-28-25(32)20(27-24(31)18-6-4-3-5-7-18)12-16-8-10-19(11-9-16)29(33)34/h3-15,30H,1-2H3,(H,27,31)(H,28,32)/b20-12+,26-15+
InChIKeyMMEDGIAZSUPTNQ-HASMNMLKSA-N
XLogP3.24
TPSA152.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
N-(1-{[2-(4-hydroxy-3,5-dimethoxybenzylidene)hydrazino]carbonyl}-2-phenylvinyl)benzamide
CID 135470831
N'-(3-hydroxy-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 6868965
N-(2-(4-nitrophenyl)-1-{[2-(2,3,4-trihydroxybenzylidene)hydrazino]carbonyl}vinyl)benzamide
CID 135446674
N'-[(1E)-(4-hydroxy-3,5-dimethoxyphenyl)methylene]-3-nitrobenzohydrazide
CID 135472787
N-(4-{[2-(3-hydroxy-4-methoxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
CID 6875720
N-(4-{[2-(4-hydroxy-3-methoxybenzylidene)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
CID 135418716
N-{2-[2-(4-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxoethyl}-3-nitrobenzamide
CID 135490269
Benzoic acid, p-(3,4,5-trimethoxybenzamido)-, 2-(o-nitrobenzylidene)hydrazide
CID 9570943
Benzoic acid, p-(3,4,5-trimethoxybenzamido)-, 2-salicylidenehydrazide
CID 135501077
Benzoic acid, p-(3,4,5-trimethoxybenzamido)-, 2-(4-hydroxy-3-methoxybenzylidene)hydrazide
CID 135501110
4-benzamido-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135696876

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 135470812) is N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(/C=N/NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)cc(OC)c1O.
What is the InChIKey of N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MMEDGIAZSUPTNQ-HASMNMLKSA-N. The full InChI is InChI=1S/C25H22N4O7/c1-35-21-13-17(14-22(36-2)23(21)30)15-26-28-25(32)20(27-24(31)18-6-4-3-5-7-18)12-16-8-10-19(11-9-16)29(33)34/h3-15,30H,1-2H3,(H,27,31)(H,28,32)/b20-12+,26-15+.
What are the key properties of N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 490.47 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135470812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).