1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-bromo-3-(oxan-2-yloxymethyl)phenoxy]benzonitrile

2.1.2 InChI

InChI=1S/C19H18BrNO3/c20-18-9-8-17(24-16-6-4-14(12-21)5-7-16)11-15(18)13-23-19-3-1-2-10-22-19/h4-9,11,19H,1-3,10,13H2

2.1.3 InChI Key

FSRXMCXXMADZQL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCOC(C1)OCC2=C(C=CC(=C2)OC3=CC=C(C=C3)C#N)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 943311-78-2

2. 4-(4-bromo-3-(((tetrahydro-2h-pyran-2-yl)oxy)methyl)phenoxy)benzonitrile

3. Ec 807-693-6

4. 4-[4-bromo-3-(oxan-2-yloxymethyl)phenoxy]benzonitrile

5. Benzonitrile, 4-[4-bromo-3-[[(tetrahydro-2h-pyran-2-yl)oxy]methyl]phenoxy]-

6. 4-[4-bromo-3-[[(tetrahydro-2h-pyran-2-yl)oxy]methyl]phenoxy]benzonitrile

7. Schembl21239438

8. Dtxsid101149062

9. A858024

10. 4-{4-bromo-3-[(oxan-2-yloxy)methyl]phenoxy}benzonitrile

2.3 Create Date

2017-12-18

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₈BrNO₃
Molecular Weight	388.3 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	51.5
Heavy Atom Count	24
Formal Charge	0
Complexity	430
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4-[4-Bromo-3-[[(tetrahydro-2H-pyran-2-yl)oxy]methyl]phenoxy]benzonitrile