N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline

C26H20BrCl2NO2 — CID 126116306

IUPACN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
SMILESClc1ccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Br)c(Cl)c1
InChIInChI=1S/C26H20BrCl2NO2/c27-24-14-18(6-13-26(24)31-17-19-7-8-20(28)15-25(19)29)16-30-21-9-11-23(12-10-21)32-22-4-2-1-3-5-22/h1-15,30H,16-17H2
InChIKeyOYKJGOUQMGSFQG-UHFFFAOYSA-N
MW529.26 g/mol
LogP8.74
Rot. Bonds8

About N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline (PubChem CID 126116306) has the molecular formula C26H20BrCl2NO2 and a molecular weight of 529.26 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
PubChem CID126116306
Molecular FormulaC26H20BrCl2NO2
Molecular Weight529.26 g/mol
Exact Mass527.01
IUPAC NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
SMILESClc1ccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Br)c(Cl)c1
InChIInChI=1S/C26H20BrCl2NO2/c27-24-14-18(6-13-26(24)31-17-19-7-8-20(28)15-25(19)29)16-30-21-9-11-23(12-10-21)32-22-4-2-1-3-5-22/h1-15,30H,16-17H2
InChIKeyOYKJGOUQMGSFQG-UHFFFAOYSA-N
XLogP8.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.26
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126127915
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126141207
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126183458
N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126116346
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126128028
N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126118175
4-bromo-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126212611
4-bromo-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126213328
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-ethylaniline
CID 126116089
N-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenoxyaniline
CID 126124597
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-fluoroaniline
CID 126211661
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126123621

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline (CID 126116306) is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline.
What is the SMILES notation for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The canonical SMILES for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline is Clc1ccc(COc2ccc(CNc3ccc(Oc4ccccc4)cc3)cc2Br)c(Cl)c1.
What is the InChIKey of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The InChIKey is OYKJGOUQMGSFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrCl2NO2/c27-24-14-18(6-13-26(24)31-17-19-7-8-20(28)15-25(19)29)16-30-21-9-11-23(12-10-21)32-22-4-2-1-3-5-22/h1-15,30H,16-17H2.
What are the key properties of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline has a molecular weight of 529.26 g/mol, XLogP of 8.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline is sourced from PubChem (CID 126116306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).