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

C27H27N5O5 — CID 135462094

IUPACN-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H27N5O5/c1-3-31(4-2)22-13-10-19(11-14-22)16-23(29-26(34)21-8-6-5-7-9-21)27(35)30-28-18-20-12-15-25(33)24(17-20)32(36)37/h5-18,33H,3-4H2,1-2H3,(H,29,34)(H,30,35)/b23-16-,28-18+
InChIKeyJIESPIXTYUIEGL-HNWARBAXSA-N
MW501.54 g/mol
LogP4.07
Rot. Bonds10

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

N-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135462094) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID135462094
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC NameN-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H27N5O5/c1-3-31(4-2)22-13-10-19(11-14-22)16-23(29-26(34)21-8-6-5-7-9-21)27(35)30-28-18-20-12-15-25(33)24(17-20)32(36)37/h5-18,33H,3-4H2,1-2H3,(H,29,34)(H,30,35)/b23-16-,28-18+
InChIKeyJIESPIXTYUIEGL-HNWARBAXSA-N
XLogP4.07
TPSA137.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

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
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
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4509211
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(3-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 9599309
N-[1-{[2-(4-hydroxybenzylidene)hydrazino]carbonyl}-2-(4-nitrophenyl)vinyl]benzamide
CID 135446673
3-fluoro-N-{2-[(2E)-2-(4-hydroxy-3-nitrobenzylidene)hydrazino]-2-oxoethyl}benzamide
CID 135479424
N-({N'-[(E)-(4-Hydroxy-3-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)-2,2-diphenylacetamide
CID 135517039
N-[(1E)-2-(5-chloro-2-hydroxy-3-nitrophenyl)-1-azavinyl](2Z)-3-[4-(dimethylami no)phenyl]-2-[(3-fluorophenyl)carbonylamino]prop-2-enamide
CID 136025067
Benzoic acid, 4-((4-nitrobenzoyl)amino)-, ((2-hydroxyphenyl)methylene)hydrazide
CID 135568456
3-Fluoro-N-({N'-[(E)-(3-hydroxy-4-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 9599333

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135462094) is N-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JIESPIXTYUIEGL-HNWARBAXSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-3-31(4-2)22-13-10-19(11-14-22)16-23(29-26(34)21-8-6-5-7-9-21)27(35)30-28-18-20-12-15-25(33)24(17-20)32(36)37/h5-18,33H,3-4H2,1-2H3,(H,29,34)(H,30,35)/b23-16-,28-18+.
What are the key properties of N-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 501.54 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(diethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135462094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).