2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide

C21H15BrClFN2O2 — CID 17245410

IUPAC2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc(Cl)ccc1OCc1ccc(F)cc1)c1ccccc1Br
InChIInChI=1S/C21H15BrClFN2O2/c22-19-4-2-1-3-18(19)21(27)26-25-12-15-11-16(23)7-10-20(15)28-13-14-5-8-17(24)9-6-14/h1-12H,13H2,(H,26,27)/b25-12+
InChIKeyRJBRFHPXLCNXQB-BRJLIKDPSA-N
MW461.72 g/mol
LogP5.58
Rot. Bonds6

About 2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide

2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 17245410) has the molecular formula C21H15BrClFN2O2 and a molecular weight of 461.72 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID17245410
Molecular FormulaC21H15BrClFN2O2
Molecular Weight461.72 g/mol
Exact Mass460.00
IUPAC Name2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc(Cl)ccc1OCc1ccc(F)cc1)c1ccccc1Br
InChIInChI=1S/C21H15BrClFN2O2/c22-19-4-2-1-3-18(19)21(27)26-25-12-15-11-16(23)7-10-20(15)28-13-14-5-8-17(24)9-6-14/h1-12H,13H2,(H,26,27)/b25-12+
InChIKeyRJBRFHPXLCNXQB-BRJLIKDPSA-N
XLogP5.58
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.72
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29147130
2-bromo-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245231
2-[(4-bromophenyl)methoxy]-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 97413810
2-[(4-bromophenyl)methoxy]-N-[(2,4-dichlorophenyl)methylideneamino]benzamide
CID 71960142
N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126326004
2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245484
N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19061054
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
2-bromo-N-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146902
2-[(4-chlorophenyl)methoxy]-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 75087398
N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324453
2-bromo-N-[(5-chloro-3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 139301919

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 17245410) is 2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C/c1cc(Cl)ccc1OCc1ccc(F)cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is RJBRFHPXLCNXQB-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H15BrClFN2O2/c22-19-4-2-1-3-18(19)21(27)26-25-12-15-11-16(23)7-10-20(15)28-13-14-5-8-17(24)9-6-14/h1-12H,13H2,(H,26,27)/b25-12+.
What are the key properties of 2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 461.72 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 17245410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).