N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide

C23H15BrF2N4O3 — CID 1276446

IUPACN-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)c(F)c1
InChIInChI=1S/C23H15BrF2N4O3/c24-19-9-15(12-28-30-23(32)18-7-1-14(11-27)10-20(18)26)2-8-21(19)33-13-22(31)29-17-5-3-16(25)4-6-17/h1-10,12H,13H2,(H,29,31)(H,30,32)
InChIKeyYPCVIUPUJOLAJY-UHFFFAOYSA-N
MW513.30 g/mol
LogP4.38
Rot. Bonds7

About N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide

N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide (PubChem CID 1276446) has the molecular formula C23H15BrF2N4O3 and a molecular weight of 513.30 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
PubChem CID1276446
Molecular FormulaC23H15BrF2N4O3
Molecular Weight513.30 g/mol
Exact Mass512.03
IUPAC NameN-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)c(F)c1
InChIInChI=1S/C23H15BrF2N4O3/c24-19-9-15(12-28-30-23(32)18-7-1-14(11-27)10-20(18)26)2-8-21(19)33-13-22(31)29-17-5-3-16(25)4-6-17/h1-10,12H,13H2,(H,29,31)(H,30,32)
InChIKeyYPCVIUPUJOLAJY-UHFFFAOYSA-N
XLogP4.38
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.30
LogP ≤ 54.38
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-{4-[(2-Bromo-benzoyl)-hydrazonomethyl]-phenoxy}-N-phenyl-acetamide
CID 9564313
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide
CID 23107297
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide
CID 23107782
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3-fluorobenzoyl)amino]benzamide
CID 66637368
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(4-fluorobenzoyl)amino]benzamide
CID 66638293
4-cyano-2-fluoro-N-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 1282045
4-bromo-N-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 3293022
N-[[5-bromo-2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 3299692
N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 3307129
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 3362737
N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 3395187
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3430142

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
The IUPAC name of N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide (CID 1276446) is N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide.
What is the SMILES notation for N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
The canonical SMILES for N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide is N#Cc1ccc(C(=O)NN=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)c(Br)c2)c(F)c1.
What is the InChIKey of N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
The InChIKey is YPCVIUPUJOLAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF2N4O3/c24-19-9-15(12-28-30-23(32)18-7-1-14(11-27)10-20(18)26)2-8-21(19)33-13-22(31)29-17-5-3-16(25)4-6-17/h1-10,12H,13H2,(H,29,31)(H,30,32).
What are the key properties of N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide?
N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide has a molecular weight of 513.30 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide is sourced from PubChem (CID 1276446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).