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

C25H22FN5O5 — CID 135578932

IUPACN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2cccc(F)c2)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H22FN5O5/c1-30(2)20-9-6-16(7-10-20)12-21(28-24(33)18-4-3-5-19(26)14-18)25(34)29-27-15-17-8-11-23(32)22(13-17)31(35)36/h3-15,32H,1-2H3,(H,28,33)(H,29,34)/b21-12-,27-15+
InChIKeySVPSMKWXLGOKGP-GQCQHCLGSA-N
MW491.48 g/mol
LogP3.43
Rot. Bonds8

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

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (PubChem CID 135578932) has the molecular formula C25H22FN5O5 and a molecular weight of 491.48 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
PubChem CID135578932
Molecular FormulaC25H22FN5O5
Molecular Weight491.48 g/mol
Exact Mass491.16
IUPAC NameN-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2cccc(F)c2)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H22FN5O5/c1-30(2)20-9-6-16(7-10-20)12-21(28-24(33)18-4-3-5-19(26)14-18)25(34)29-27-15-17-8-11-23(32)22(13-17)31(35)36/h3-15,32H,1-2H3,(H,28,33)(H,29,34)/b21-12-,27-15+
InChIKeySVPSMKWXLGOKGP-GQCQHCLGSA-N
XLogP3.43
TPSA137.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.43
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

N-(4-{N'-[(E)-(3-Hydroxyphenyl)methylidene]hydrazinecarbonyl}phenyl)-3-nitrobenzamide
CID 46496335
4-Fluoro-N-({N'-[(E)-(4-hydroxy-3-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 135521495
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
4-fluoro-N-[2-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 5145556
3-fluoro-N-[2-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 5177767
N'-(4-fluorobenzylidene)-2-[(2-hydroxy-5-nitrophenyl)amino]-2-phenylacetohydrazide
CID 5344122

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (CID 135578932) is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is CN(C)c1ccc(/C=C(\NC(=O)c2cccc(F)c2)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The InChIKey is SVPSMKWXLGOKGP-GQCQHCLGSA-N. The full InChI is InChI=1S/C25H22FN5O5/c1-30(2)20-9-6-16(7-10-20)12-21(28-24(33)18-4-3-5-19(26)14-18)25(34)29-27-15-17-8-11-23(32)22(13-17)31(35)36/h3-15,32H,1-2H3,(H,28,33)(H,29,34)/b21-12-,27-15+.
What are the key properties of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide has a molecular weight of 491.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 135578932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).