3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline

C26H18N2O2 — CID 159467919

IUPAC3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline
SMILESc1ccc(Oc2cccc(Oc3cccc(-c4cc5ccccc5cn4)c3)c2)nc1
InChIInChI=1S/C26H18N2O2/c1-2-8-21-18-28-25(16-19(21)7-1)20-9-5-10-22(15-20)29-23-11-6-12-24(17-23)30-26-13-3-4-14-27-26/h1-18H
InChIKeyVHYKSNQYZUAAEH-UHFFFAOYSA-N
MW390.44 g/mol
LogP6.88
Rot. Bonds5

About 3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline

3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline (PubChem CID 159467919) has the molecular formula C26H18N2O2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline.

Molecular Properties

Compound Name3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline
PubChem CID159467919
Molecular FormulaC26H18N2O2
Molecular Weight390.44 g/mol
Exact Mass390.14
IUPAC Name3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline
SMILESc1ccc(Oc2cccc(Oc3cccc(-c4cc5ccccc5cn4)c3)c2)nc1
InChIInChI=1S/C26H18N2O2/c1-2-8-21-18-28-25(16-19(21)7-1)20-9-5-10-22(15-20)29-23-11-6-12-24(17-23)30-26-13-3-4-14-27-26/h1-18H
InChIKeyVHYKSNQYZUAAEH-UHFFFAOYSA-N
XLogP6.88
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline?
The IUPAC name of 3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline (CID 159467919) is 3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline.
What is the SMILES notation for 3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline?
The canonical SMILES for 3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline is c1ccc(Oc2cccc(Oc3cccc(-c4cc5ccccc5cn4)c3)c2)nc1.
What is the InChIKey of 3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline?
The InChIKey is VHYKSNQYZUAAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2/c1-2-8-21-18-28-25(16-19(21)7-1)20-9-5-10-22(15-20)29-23-11-6-12-24(17-23)30-26-13-3-4-14-27-26/h1-18H.
What are the key properties of 3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline?
3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline has a molecular weight of 390.44 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline is sourced from PubChem (CID 159467919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).