2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile

C25H17Cl2FN2O3 — CID 22241527

IUPAC2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile
SMILESN#CCOc1c(Cl)cc(Cl)cc1COc1cccc(OCc2ccc3cc(F)ccc3n2)c1
InChIInChI=1S/C25H17Cl2FN2O3/c26-18-10-17(25(23(27)12-18)31-9-8-29)14-32-21-2-1-3-22(13-21)33-15-20-6-4-16-11-19(28)5-7-24(16)30-20/h1-7,10-13H,9,14-15H2
InChIKeyHXJCBLIOQFONHM-UHFFFAOYSA-N
MW483.33 g/mol
LogP6.74
Rot. Bonds8

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

2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile (PubChem CID 22241527) has the molecular formula C25H17Cl2FN2O3 and a molecular weight of 483.33 g/mol. Its IUPAC name is 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile
PubChem CID22241527
Molecular FormulaC25H17Cl2FN2O3
Molecular Weight483.33 g/mol
Exact Mass482.06
IUPAC Name2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile
SMILESN#CCOc1c(Cl)cc(Cl)cc1COc1cccc(OCc2ccc3cc(F)ccc3n2)c1
InChIInChI=1S/C25H17Cl2FN2O3/c26-18-10-17(25(23(27)12-18)31-9-8-29)14-32-21-2-1-3-22(13-21)33-15-20-6-4-16-11-19(28)5-7-24(16)30-20/h1-7,10-13H,9,14-15H2
InChIKeyHXJCBLIOQFONHM-UHFFFAOYSA-N
XLogP6.74
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.33
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile (CID 22241527) is 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile is N#CCOc1c(Cl)cc(Cl)cc1COc1cccc(OCc2ccc3cc(F)ccc3n2)c1.
What is the InChIKey of 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile?
The InChIKey is HXJCBLIOQFONHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2FN2O3/c26-18-10-17(25(23(27)12-18)31-9-8-29)14-32-21-2-1-3-22(13-21)33-15-20-6-4-16-11-19(28)5-7-24(16)30-20/h1-7,10-13H,9,14-15H2.
What are the key properties of 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile?
2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile has a molecular weight of 483.33 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 22241527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).