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

C23H18Cl2FN3O4 — CID 124551297

IUPACN-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
SMILESO=C(COc1cccc(Cl)c1)N/N=C/c1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1
InChIInChI=1S/C23H18Cl2FN3O4/c24-16-4-3-5-17(11-16)32-14-23(31)29-27-12-15-8-9-21(18(25)10-15)33-13-22(30)28-20-7-2-1-6-19(20)26/h1-12H,13-14H2,(H,28,30)(H,29,31)/b27-12+
InChIKeyKMSHMTRXWYSBEH-KKMKTNMSSA-N
MW490.32 g/mol
LogP4.68
Rot. Bonds9

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

N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide (PubChem CID 124551297) has the molecular formula C23H18Cl2FN3O4 and a molecular weight of 490.32 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
PubChem CID124551297
Molecular FormulaC23H18Cl2FN3O4
Molecular Weight490.32 g/mol
Exact Mass489.07
IUPAC NameN-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
SMILESO=C(COc1cccc(Cl)c1)N/N=C/c1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1
InChIInChI=1S/C23H18Cl2FN3O4/c24-16-4-3-5-17(11-16)32-14-23(31)29-27-12-15-8-9-21(18(25)10-15)33-13-22(30)28-20-7-2-1-6-19(20)26/h1-12H,13-14H2,(H,28,30)(H,29,31)/b27-12+
InChIKeyKMSHMTRXWYSBEH-KKMKTNMSSA-N
XLogP4.68
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 54.68
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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Related Compounds

2-[2-chloro-4-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126388835
2-[2-chloro-4-[[4-(3-chlorophenoxy)phenyl]iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126392833
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-cyanoacetamide
CID 3996851
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124548764
N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6067725
2-[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126384549
N'-[(Z)-[3-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126264285
4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126386661
2-(3-chlorophenoxy)-N-[(E)-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126027473
2-[2-chloro-4-[(3,4-dichlorophenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126385014
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 126021013
2-(3-chlorophenoxy)-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 7039258

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide?
The IUPAC name of N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide (CID 124551297) is N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide is O=C(COc1cccc(Cl)c1)N/N=C/c1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1.
What is the InChIKey of N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide?
The InChIKey is KMSHMTRXWYSBEH-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O4/c24-16-4-3-5-17(11-16)32-14-23(31)29-27-12-15-8-9-21(18(25)10-15)33-13-22(30)28-20-7-2-1-6-19(20)26/h1-12H,13-14H2,(H,28,30)(H,29,31)/b27-12+.
What are the key properties of N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide?
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide has a molecular weight of 490.32 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide is sourced from PubChem (CID 124551297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).