4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile

C25H24BrN3O3 — CID 17246043

IUPAC4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C25H24BrN3O3/c1-3-31-24-13-20(15-28-29-16-21-6-4-5-7-23(21)30-2)12-22(26)25(24)32-17-19-10-8-18(14-27)9-11-19/h4-13,15,29H,3,16-17H2,1-2H3/b28-15+
InChIKeyRZSOMZBTVNUYCH-RWPZCVJISA-N
MW494.39 g/mol
LogP5.43
Rot. Bonds10

About 4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile

4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 17246043) has the molecular formula C25H24BrN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is 4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID17246043
Molecular FormulaC25H24BrN3O3
Molecular Weight494.39 g/mol
Exact Mass493.10
IUPAC Name4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C25H24BrN3O3/c1-3-31-24-13-20(15-28-29-16-21-6-4-5-7-23(21)30-2)12-22(26)25(24)32-17-19-10-8-18(14-27)9-11-19/h4-13,15,29H,3,16-17H2,1-2H3/b28-15+
InChIKeyRZSOMZBTVNUYCH-RWPZCVJISA-N
XLogP5.43
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[[2-bromo-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148432
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147588
4-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148378
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245640
4-[[3-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 17245951
N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148370
2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148372
N-[(Z)-[3-bromo-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 29148898
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945184
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945077
N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245610
N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17246005

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile (CID 17246043) is 4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile is CCOc1cc(/C=N/NCc2ccccc2OC)cc(Br)c1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is RZSOMZBTVNUYCH-RWPZCVJISA-N. The full InChI is InChI=1S/C25H24BrN3O3/c1-3-31-24-13-20(15-28-29-16-21-6-4-5-7-23(21)30-2)12-22(26)25(24)32-17-19-10-8-18(14-27)9-11-19/h4-13,15,29H,3,16-17H2,1-2H3/b28-15+.
What are the key properties of 4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 494.39 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 17246043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).