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

C22H16BrClFN3O3 — CID 126386661

IUPAC4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESO=C(COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Cl)Nc1ccccc1F
InChIInChI=1S/C22H16BrClFN3O3/c23-16-8-6-15(7-9-16)22(30)28-26-12-14-5-10-20(17(24)11-14)31-13-21(29)27-19-4-2-1-3-18(19)25/h1-12H,13H2,(H,27,29)(H,28,30)/b26-12+
InChIKeyKYTLIZSDDSNMRN-RPPGKUMJSA-N
MW504.74 g/mol
LogP5.02
Rot. Bonds7

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

4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126386661) has the molecular formula C22H16BrClFN3O3 and a molecular weight of 504.74 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126386661
Molecular FormulaC22H16BrClFN3O3
Molecular Weight504.74 g/mol
Exact Mass503.00
IUPAC Name4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESO=C(COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Cl)Nc1ccccc1F
InChIInChI=1S/C22H16BrClFN3O3/c23-16-8-6-15(7-9-16)22(30)28-26-12-14-5-10-20(17(24)11-14)31-13-21(29)27-19-4-2-1-3-18(19)25/h1-12H,13H2,(H,27,29)(H,28,30)/b26-12+
InChIKeyKYTLIZSDDSNMRN-RPPGKUMJSA-N
XLogP5.02
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 55.02
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

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
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
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-methoxy-4-methylbenzamide
CID 3912492
4-bromo-N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126366130
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
4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272951
2-[2-chloro-4-[(3,4-dichlorophenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126385014

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126386661) is 4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is O=C(COc1ccc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Cl)Nc1ccccc1F.
What is the InChIKey of 4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is KYTLIZSDDSNMRN-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H16BrClFN3O3/c23-16-8-6-15(7-9-16)22(30)28-26-12-14-5-10-20(17(24)11-14)31-13-21(29)27-19-4-2-1-3-18(19)25/h1-12H,13H2,(H,27,29)(H,28,30)/b26-12+.
What are the key properties of 4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 504.74 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126386661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).