N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C23H16ClFN4O4 — CID 26367994

IUPACN-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C\c1c(F)cccc1Cl)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H16ClFN4O4/c24-19-7-4-8-20(25)18(19)14-26-28-23(31)21(27-22(30)16-5-2-1-3-6-16)13-15-9-11-17(12-10-15)29(32)33/h1-14H,(H,27,30)(H,28,31)/b21-13-,26-14-
InChIKeyQCRVENHDSQUIJI-ZCTVNCNJSA-N
MW466.86 g/mol
LogP4.31
Rot. Bonds7

About N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 26367994) has the molecular formula C23H16ClFN4O4 and a molecular weight of 466.86 g/mol. Its IUPAC name is N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID26367994
Molecular FormulaC23H16ClFN4O4
Molecular Weight466.86 g/mol
Exact Mass466.08
IUPAC NameN-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C\c1c(F)cccc1Cl)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H16ClFN4O4/c24-19-7-4-8-20(25)18(19)14-26-28-23(31)21(27-22(30)16-5-2-1-3-6-16)13-15-9-11-17(12-10-15)29(32)33/h1-14H,(H,27,30)(H,28,31)/b21-13-,26-14-
InChIKeyQCRVENHDSQUIJI-ZCTVNCNJSA-N
XLogP4.31
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.86
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4307782
N-[(E)-3-[(2E)-2-[(2-chloro-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496702
N-[(Z)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207079
N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207080
N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2858424
N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137195520
[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3647366
N-[(2,6-dichlorophenyl)methylideneamino]-4-nitrobenzamide
CID 774733
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21383869
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-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 135822304

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 26367994) is N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(N/N=C\c1c(F)cccc1Cl)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QCRVENHDSQUIJI-ZCTVNCNJSA-N. The full InChI is InChI=1S/C23H16ClFN4O4/c24-19-7-4-8-20(25)18(19)14-26-28-23(31)21(27-22(30)16-5-2-1-3-6-16)13-15-9-11-17(12-10-15)29(32)33/h1-14H,(H,27,30)(H,28,31)/b21-13-,26-14-.
What are the key properties of N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 466.86 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 26367994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).