2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile

C25H15ClN2O2 — CID 22922149

IUPAC2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Oc1ccc2oc(-c3ccc4ccc(Cl)cc4n3)cc2c1
InChIInChI=1S/C25H15ClN2O2/c1-15-3-2-4-17(14-27)25(15)29-20-8-10-23-18(11-20)12-24(30-23)21-9-6-16-5-7-19(26)13-22(16)28-21/h2-13H,1H3
InChIKeyBRJFQLKMZFRQDE-UHFFFAOYSA-N
MW410.86 g/mol
LogP7.27
Rot. Bonds3

About 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile

2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile (PubChem CID 22922149) has the molecular formula C25H15ClN2O2 and a molecular weight of 410.86 g/mol. Its IUPAC name is 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile
PubChem CID22922149
Molecular FormulaC25H15ClN2O2
Molecular Weight410.86 g/mol
Exact Mass410.08
IUPAC Name2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Oc1ccc2oc(-c3ccc4ccc(Cl)cc4n3)cc2c1
InChIInChI=1S/C25H15ClN2O2/c1-15-3-2-4-17(14-27)25(15)29-20-8-10-23-18(11-20)12-24(30-23)21-9-6-16-5-7-19(26)13-22(16)28-21/h2-13H,1H3
InChIKeyBRJFQLKMZFRQDE-UHFFFAOYSA-N
XLogP7.27
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.86
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile?
The IUPAC name of 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile (CID 22922149) is 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile.
What is the SMILES notation for 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile?
The canonical SMILES for 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile is Cc1cccc(C#N)c1Oc1ccc2oc(-c3ccc4ccc(Cl)cc4n3)cc2c1.
What is the InChIKey of 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile?
The InChIKey is BRJFQLKMZFRQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN2O2/c1-15-3-2-4-17(14-27)25(15)29-20-8-10-23-18(11-20)12-24(30-23)21-9-6-16-5-7-19(26)13-22(16)28-21/h2-13H,1H3.
What are the key properties of 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile?
2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile has a molecular weight of 410.86 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]oxy]-3-methylbenzonitrile is sourced from PubChem (CID 22922149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).