4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C24H19FN4O3 — CID 1282045

IUPAC4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2ccccc2C=NNC(=O)c2ccc(C#N)cc2F)cc1
InChIInChI=1S/C24H19FN4O3/c1-16-6-9-19(10-7-16)28-23(30)15-32-22-5-3-2-4-18(22)14-27-29-24(31)20-11-8-17(13-26)12-21(20)25/h2-12,14H,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyYZDMSULLZGUSNY-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.79
Rot. Bonds7

About 4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 1282045) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is 4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID1282045
Molecular FormulaC24H19FN4O3
Molecular Weight430.44 g/mol
Exact Mass430.14
IUPAC Name4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2ccccc2C=NNC(=O)c2ccc(C#N)cc2F)cc1
InChIInChI=1S/C24H19FN4O3/c1-16-6-9-19(10-7-16)28-23(30)15-32-22-5-3-2-4-18(22)14-27-29-24(31)20-11-8-17(13-26)12-21(20)25/h2-12,14H,15H2,1H3,(H,28,30)(H,29,31)
InChIKeyYZDMSULLZGUSNY-UHFFFAOYSA-N
XLogP3.79
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 1282045) is 4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1ccc(NC(=O)COc2ccccc2C=NNC(=O)c2ccc(C#N)cc2F)cc1.
What is the InChIKey of 4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is YZDMSULLZGUSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-16-6-9-19(10-7-16)28-23(30)15-32-22-5-3-2-4-18(22)14-27-29-24(31)20-11-8-17(13-26)12-21(20)25/h2-12,14H,15H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 430.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 1282045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).