N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide

C23H18N4O7 — CID 135446674

IUPACN-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O7/c28-19-11-8-16(20(29)21(19)30)13-24-26-23(32)18(25-22(31)15-4-2-1-3-5-15)12-14-6-9-17(10-7-14)27(33)34/h1-13,28-30H,(H,25,31)(H,26,32)/b18-12-,24-13+
InChIKeyKHUBWTYTOXSIPC-SJVSIACESA-N
MW462.42 g/mol
LogP2.63
Rot. Bonds7

About N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide (PubChem CID 135446674) has the molecular formula C23H18N4O7 and a molecular weight of 462.42 g/mol. Its IUPAC name is N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide
PubChem CID135446674
Molecular FormulaC23H18N4O7
Molecular Weight462.42 g/mol
Exact Mass462.12
IUPAC NameN-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O7/c28-19-11-8-16(20(29)21(19)30)13-24-26-23(32)18(25-22(31)15-4-2-1-3-5-15)12-14-6-9-17(10-7-14)27(33)34/h1-13,28-30H,(H,25,31)(H,26,32)/b18-12-,24-13+
InChIKeyKHUBWTYTOXSIPC-SJVSIACESA-N
XLogP2.63
TPSA174.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-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'-(2,4-Dihydroxybenzylidene)-4-nitrobenzohydrazide
CID 135421778
N-[1-{[2-(4-hydroxy-3,5-dimethoxybenzylidene)hydrazino]carbonyl}-2-(4-nitrophenyl)vinyl]benzamide
CID 135470812
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
N-[1-{[2-(4-hydroxybenzylidene)hydrazino]carbonyl}-2-(4-nitrophenyl)vinyl]benzamide
CID 135446673
Benzoic acid, 4-((4-nitrobenzoyl)amino)-, ((2-hydroxyphenyl)methylene)hydrazide
CID 135568456
N-[(Z)-3-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2253201
N'-(2,3-dihydroxybenzylidene)-4-nitrobenzohydrazide
CID 135403143
2-nitro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 136167981
N-[(Z)-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]methylideneamino]-3-nitrobenzamide
CID 177656377
N-[(1E)-2-(3-nitrophenyl)-1-azavinyl](3,4,5-trihydroxyphenyl)carboxamide
CID 9641611
3,4,5-Trihydroxy-N'-(2-hydroxy-5-nitrobenzylidene)benzohydrazide monohydrate
CID 139076388
N-{(1Z)-3-[(2E)-2-(2,4-dihydroxybenzylidene)hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl}-3-fluorobenzamide
CID 135578933

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide (CID 135446674) is N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide is O=C(N/N=C/c1ccc(O)c(O)c1O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide?
The InChIKey is KHUBWTYTOXSIPC-SJVSIACESA-N. The full InChI is InChI=1S/C23H18N4O7/c28-19-11-8-16(20(29)21(19)30)13-24-26-23(32)18(25-22(31)15-4-2-1-3-5-15)12-14-6-9-17(10-7-14)27(33)34/h1-13,28-30H,(H,25,31)(H,26,32)/b18-12-,24-13+.
What are the key properties of N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide has a molecular weight of 462.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 135446674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).