4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C22H15FN4O4 — CID 1282036

IUPAC4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESN#Cc1ccc(C(=O)NN=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c(F)c1
InChIInChI=1S/C22H15FN4O4/c23-21-11-17(12-24)5-10-20(21)22(28)26-25-13-15-3-8-19(9-4-15)31-14-16-1-6-18(7-2-16)27(29)30/h1-11,13H,14H2,(H,26,28)
InChIKeyFDTYIDCTVLORLE-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.95
Rot. Bonds7

About 4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 1282036) has the molecular formula C22H15FN4O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID1282036
Molecular FormulaC22H15FN4O4
Molecular Weight418.38 g/mol
Exact Mass418.11
IUPAC Name4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESN#Cc1ccc(C(=O)NN=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c(F)c1
InChIInChI=1S/C22H15FN4O4/c23-21-11-17(12-24)5-10-20(21)22(28)26-25-13-15-3-8-19(9-4-15)31-14-16-1-6-18(7-2-16)27(29)30/h1-11,13H,14H2,(H,26,28)
InChIKeyFDTYIDCTVLORLE-UHFFFAOYSA-N
XLogP3.95
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

3-nitro-N'-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}benzohydrazide
CID 6872816
4-ethoxy-N'-{2-nitrobenzylidene}benzohydrazide
CID 5332371
4-Nitro-benzoic acid 4-[(2-p-tolyl-acetyl)-hydrazonomethyl]-phenyl ester
CID 9564182
4-Methoxy-benzoic acid 4-{[2-(4-nitro-phenyl)-acetyl]-hydrazonomethyl}-phenyl ester
CID 9593799
3-Methyl-benzoic acid 4-{[2-(4-nitro-phenyl)-acetyl]-hydrazonomethyl}-phenyl ester
CID 9593800
N-[(E)-(4-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 9640339
N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide
CID 25237169
N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 6892892
N-[(2-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
CID 9640340
N'-[(Z)-{4-methoxy-3-[(pentafluorophenoxy)methyl]phenyl}methylidene]-2-nitrobenzohydrazide
CID 25237195
4-fluoro-N'-[(Z)-{3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl}methylidene]benzohydrazide
CID 25237261
4-[2-(dimethylamino)ethoxy]-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 134130099

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 1282036) is 4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is N#Cc1ccc(C(=O)NN=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c(F)c1.
What is the InChIKey of 4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is FDTYIDCTVLORLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O4/c23-21-11-17(12-24)5-10-20(21)22(28)26-25-13-15-3-8-19(9-4-15)31-14-16-1-6-18(7-2-16)27(29)30/h1-11,13H,14H2,(H,26,28).
What are the key properties of 4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 418.38 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 1282036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).