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

C25H23FN4O4 — CID 135578933

IUPACN-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-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)cc2O)cc1
InChIInChI=1S/C25H23FN4O4/c1-30(2)20-9-6-16(7-10-20)12-22(28-24(33)17-4-3-5-19(26)13-17)25(34)29-27-15-18-8-11-21(31)14-23(18)32/h3-15,31-32H,1-2H3,(H,28,33)(H,29,34)/b22-12-,27-15+
InChIKeyFXGCWPAPSJZZEG-GLNFSZTPSA-N
MW462.48 g/mol
LogP3.22
Rot. Bonds7

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

N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (PubChem CID 135578933) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
PubChem CID135578933
Molecular FormulaC25H23FN4O4
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC NameN-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-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)cc2O)cc1
InChIInChI=1S/C25H23FN4O4/c1-30(2)20-9-6-16(7-10-20)12-22(28-24(33)17-4-3-5-19(26)13-17)25(34)29-27-15-18-8-11-21(31)14-23(18)32/h3-15,31-32H,1-2H3,(H,28,33)(H,29,34)/b22-12-,27-15+
InChIKeyFXGCWPAPSJZZEG-GLNFSZTPSA-N
XLogP3.22
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2882258
N-[1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135684223
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 3128073
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 43907119
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 136713177
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5099487
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 136828758
N-[(E)-3-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129439649
N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135648606
N-[3-[2-[[5-[(3-bromophenyl)diazenyl]-2-hydroxyphenyl]methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3943780
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3096619
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5136449

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide (CID 135578933) is N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-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)cc2O)cc1.
What is the InChIKey of N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
The InChIKey is FXGCWPAPSJZZEG-GLNFSZTPSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-30(2)20-9-6-16(7-10-20)12-22(28-24(33)17-4-3-5-19(26)13-17)25(34)29-27-15-18-8-11-21(31)14-23(18)32/h3-15,31-32H,1-2H3,(H,28,33)(H,29,34)/b22-12-,27-15+.
What are the key properties of N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide?
N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide has a molecular weight of 462.48 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 135578933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).