N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C22H17ClFN3O3 — CID 124548764

IUPACN-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESO=C(COc1ccc(/C=N/NC(=O)c2ccccc2)cc1Cl)Nc1ccccc1F
InChIInChI=1S/C22H17ClFN3O3/c23-17-12-15(13-25-27-22(29)16-6-2-1-3-7-16)10-11-20(17)30-14-21(28)26-19-9-5-4-8-18(19)24/h1-13H,14H2,(H,26,28)(H,27,29)/b25-13+
InChIKeyMMRSQFMYJVRJIQ-DHRITJCHSA-N
MW425.85 g/mol
LogP4.26
Rot. Bonds7

About N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 124548764) has the molecular formula C22H17ClFN3O3 and a molecular weight of 425.85 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID124548764
Molecular FormulaC22H17ClFN3O3
Molecular Weight425.85 g/mol
Exact Mass425.09
IUPAC NameN-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESO=C(COc1ccc(/C=N/NC(=O)c2ccccc2)cc1Cl)Nc1ccccc1F
InChIInChI=1S/C22H17ClFN3O3/c23-17-12-15(13-25-27-22(29)16-6-2-1-3-7-16)10-11-20(17)30-14-21(28)26-19-9-5-4-8-18(19)24/h1-13H,14H2,(H,26,28)(H,27,29)/b25-13+
InChIKeyMMRSQFMYJVRJIQ-DHRITJCHSA-N
XLogP4.26
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126386661
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6067725
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126383463
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide
CID 3996851
2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126388835
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 3912492
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 124551297
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126266935
N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 5137778
2-[2-chloro-4-[(3,4-dichlorophenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126385014
2-[2-chloro-4-[(3,4-dimethylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126386697
2-[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126384549

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 124548764) is N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is O=C(COc1ccc(/C=N/NC(=O)c2ccccc2)cc1Cl)Nc1ccccc1F.
What is the InChIKey of N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is MMRSQFMYJVRJIQ-DHRITJCHSA-N. The full InChI is InChI=1S/C22H17ClFN3O3/c23-17-12-15(13-25-27-22(29)16-6-2-1-3-7-16)10-11-20(17)30-14-21(28)26-19-9-5-4-8-18(19)24/h1-13H,14H2,(H,26,28)(H,27,29)/b25-13+.
What are the key properties of N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 425.85 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 124548764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).