4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

C21H16BrClN2O2 — CID 91972519

IUPAC4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(OCc2ccccc2Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN2O2/c22-18-9-7-16(8-10-18)21(26)25-24-13-15-5-11-19(12-6-15)27-14-17-3-1-2-4-20(17)23/h1-13H,14H2,(H,25,26)/b24-13+
InChIKeyORHFXJBORADFPE-ZMOGYAJESA-N
MW443.73 g/mol
LogP5.45
Rot. Bonds6

About 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 91972519) has the molecular formula C21H16BrClN2O2 and a molecular weight of 443.73 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID91972519
Molecular FormulaC21H16BrClN2O2
Molecular Weight443.73 g/mol
Exact Mass442.01
IUPAC Name4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(OCc2ccccc2Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN2O2/c22-18-9-7-16(8-10-18)21(26)25-24-13-15-5-11-19(12-6-15)27-14-17-3-1-2-4-20(17)23/h1-13H,14H2,(H,25,26)/b24-13+
InChIKeyORHFXJBORADFPE-ZMOGYAJESA-N
XLogP5.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.73
LogP ≤ 55.45
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'}

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Related Compounds

3-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 41168201
4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 124543069
4-bromo-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 91972520
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 21379709
N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-iodobenzamide
CID 94847954
N-(benzylideneamino)-4-[(4-bromophenyl)methoxy]benzamide
CID 171131767
2-(2-bromophenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19189856
N-[(E)-benzylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061576
4-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847907
N-[2-[(2E)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 155533933
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 4311594
4-[(4-bromophenyl)methoxy]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136845072

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 91972519) is 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(OCc2ccccc2Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is ORHFXJBORADFPE-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H16BrClN2O2/c22-18-9-7-16(8-10-18)21(26)25-24-13-15-5-11-19(12-6-15)27-14-17-3-1-2-4-20(17)23/h1-13H,14H2,(H,25,26)/b24-13+.
What are the key properties of 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 443.73 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 91972519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).