2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile

C26H20F2N2O3 — CID 22241332

IUPAC2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile
SMILESCc1cccc(COc2cccc(OCc3ccc4cc(F)cc(F)c4n3)c2)c1OCC#N
InChIInChI=1S/C26H20F2N2O3/c1-17-4-2-5-19(26(17)31-11-10-29)15-32-22-6-3-7-23(14-22)33-16-21-9-8-18-12-20(27)13-24(28)25(18)30-21/h2-9,12-14H,11,15-16H2,1H3
InChIKeyVWUXNZIVGVKCQA-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.88
Rot. Bonds8

About 2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile

2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile (PubChem CID 22241332) has the molecular formula C26H20F2N2O3 and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile
PubChem CID22241332
Molecular FormulaC26H20F2N2O3
Molecular Weight446.45 g/mol
Exact Mass446.14
IUPAC Name2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile
SMILESCc1cccc(COc2cccc(OCc3ccc4cc(F)cc(F)c4n3)c2)c1OCC#N
InChIInChI=1S/C26H20F2N2O3/c1-17-4-2-5-19(26(17)31-11-10-29)15-32-22-6-3-7-23(14-22)33-16-21-9-8-18-12-20(27)13-24(28)25(18)30-21/h2-9,12-14H,11,15-16H2,1H3
InChIKeyVWUXNZIVGVKCQA-UHFFFAOYSA-N
XLogP5.88
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile?
The IUPAC name of 2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile (CID 22241332) is 2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile is Cc1cccc(COc2cccc(OCc3ccc4cc(F)cc(F)c4n3)c2)c1OCC#N.
What is the InChIKey of 2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile?
The InChIKey is VWUXNZIVGVKCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O3/c1-17-4-2-5-19(26(17)31-11-10-29)15-32-22-6-3-7-23(14-22)33-16-21-9-8-18-12-20(27)13-24(28)25(18)30-21/h2-9,12-14H,11,15-16H2,1H3.
What are the key properties of 2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile?
2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile has a molecular weight of 446.45 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(6,8-difluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile is sourced from PubChem (CID 22241332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).