2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile

C26H20ClFN2O3 — CID 22241514

IUPAC2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile
SMILESCc1cc(Cl)cc(COc2cccc(OCc3ccc4cc(F)ccc4n3)c2)c1OCC#N
InChIInChI=1S/C26H20ClFN2O3/c1-17-11-20(27)12-19(26(17)31-10-9-29)15-32-23-3-2-4-24(14-23)33-16-22-7-5-18-13-21(28)6-8-25(18)30-22/h2-8,11-14H,10,15-16H2,1H3
InChIKeyZZEMBFRKBBQGPF-UHFFFAOYSA-N
MW462.91 g/mol
LogP6.40
Rot. Bonds8

About 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile

2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile (PubChem CID 22241514) has the molecular formula C26H20ClFN2O3 and a molecular weight of 462.91 g/mol. Its IUPAC name is 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile
PubChem CID22241514
Molecular FormulaC26H20ClFN2O3
Molecular Weight462.91 g/mol
Exact Mass462.11
IUPAC Name2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile
SMILESCc1cc(Cl)cc(COc2cccc(OCc3ccc4cc(F)ccc4n3)c2)c1OCC#N
InChIInChI=1S/C26H20ClFN2O3/c1-17-11-20(27)12-19(26(17)31-10-9-29)15-32-23-3-2-4-24(14-23)33-16-22-7-5-18-13-21(28)6-8-25(18)30-22/h2-8,11-14H,10,15-16H2,1H3
InChIKeyZZEMBFRKBBQGPF-UHFFFAOYSA-N
XLogP6.40
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.91
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile?
The IUPAC name of 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile (CID 22241514) is 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile?
The canonical SMILES for 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile is Cc1cc(Cl)cc(COc2cccc(OCc3ccc4cc(F)ccc4n3)c2)c1OCC#N.
What is the InChIKey of 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile?
The InChIKey is ZZEMBFRKBBQGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O3/c1-17-11-20(27)12-19(26(17)31-10-9-29)15-32-23-3-2-4-24(14-23)33-16-22-7-5-18-13-21(28)6-8-25(18)30-22/h2-8,11-14H,10,15-16H2,1H3.
What are the key properties of 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile?
2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile has a molecular weight of 462.91 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylphenoxy]acetonitrile is sourced from PubChem (CID 22241514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).