N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide

C24H21ClFN3O4 — CID 3912492

IUPACN-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide
SMILESCOc1cc(C)ccc1C(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1
InChIInChI=1S/C24H21ClFN3O4/c1-15-7-9-17(22(11-15)32-2)24(31)29-27-13-16-8-10-21(18(25)12-16)33-14-23(30)28-20-6-4-3-5-19(20)26/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyQLZPRYWFSHRAQP-UHFFFAOYSA-N
MW469.90 g/mol
LogP4.58
Rot. Bonds8

About N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide

N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide (PubChem CID 3912492) has the molecular formula C24H21ClFN3O4 and a molecular weight of 469.90 g/mol. Its IUPAC name is N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide
PubChem CID3912492
Molecular FormulaC24H21ClFN3O4
Molecular Weight469.90 g/mol
Exact Mass469.12
IUPAC NameN-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide
SMILESCOc1cc(C)ccc1C(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1
InChIInChI=1S/C24H21ClFN3O4/c1-15-7-9-17(22(11-15)32-2)24(31)29-27-13-16-8-10-21(18(25)12-16)33-14-23(30)28-20-6-4-3-5-19(20)26/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyQLZPRYWFSHRAQP-UHFFFAOYSA-N
XLogP4.58
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 54.58
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

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
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]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126383463
5-bromo-N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 126383244
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
2-[2-chloro-4-[(3,4-dimethylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126386697
2-methoxy-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126016968
N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 124551297
N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 5137778
N-[(E)-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126262426

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide?
The IUPAC name of N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide (CID 3912492) is N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide.
What is the SMILES notation for N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide?
The canonical SMILES for N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide is COc1cc(C)ccc1C(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide?
The InChIKey is QLZPRYWFSHRAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O4/c1-15-7-9-17(22(11-15)32-2)24(31)29-27-13-16-8-10-21(18(25)12-16)33-14-23(30)28-20-6-4-3-5-19(20)26/h3-13H,14H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide?
N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide has a molecular weight of 469.90 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide is sourced from PubChem (CID 3912492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).