3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile

C28H19N3O — CID 44600240

IUPAC3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccncc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H19N3O/c29-18-23-5-3-6-26(20-14-16-30-17-15-20)28(23)22-9-12-25(13-10-22)32-19-24-11-8-21-4-1-2-7-27(21)31-24/h1-17H,19H2
InChIKeyQRXVNOWBXUNHIE-UHFFFAOYSA-N
MW413.48 g/mol
LogP6.41
Rot. Bonds5

About 3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile

3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile (PubChem CID 44600240) has the molecular formula C28H19N3O and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile
PubChem CID44600240
Molecular FormulaC28H19N3O
Molecular Weight413.48 g/mol
Exact Mass413.15
IUPAC Name3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccncc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C28H19N3O/c29-18-23-5-3-6-26(20-14-16-30-17-15-20)28(23)22-9-12-25(13-10-22)32-19-24-11-8-21-4-1-2-7-27(21)31-24/h1-17H,19H2
InChIKeyQRXVNOWBXUNHIE-UHFFFAOYSA-N
XLogP6.41
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile?
The IUPAC name of 3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile (CID 44600240) is 3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile.
What is the SMILES notation for 3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile?
The canonical SMILES for 3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile is N#Cc1cccc(-c2ccncc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile?
The InChIKey is QRXVNOWBXUNHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O/c29-18-23-5-3-6-26(20-14-16-30-17-15-20)28(23)22-9-12-25(13-10-22)32-19-24-11-8-21-4-1-2-7-27(21)31-24/h1-17H,19H2.
What are the key properties of 3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile?
3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile has a molecular weight of 413.48 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile is sourced from PubChem (CID 44600240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).