2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile

C28H19N3O — CID 67026359

IUPAC2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile
SMILESN#Cc1cc(OCc2ccc3ccccc3n2)cc(-c2ccncc2)c1-c1ccccc1
InChIInChI=1S/C28H19N3O/c29-18-23-16-25(32-19-24-11-10-21-6-4-5-9-27(21)31-24)17-26(20-12-14-30-15-13-20)28(23)22-7-2-1-3-8-22/h1-17H,19H2
InChIKeyQZMSHIYQEDMTMV-UHFFFAOYSA-N
MW413.48 g/mol
LogP6.41
Rot. Bonds5

About 2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile

2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile (PubChem CID 67026359) has the molecular formula C28H19N3O and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile
PubChem CID67026359
Molecular FormulaC28H19N3O
Molecular Weight413.48 g/mol
Exact Mass413.15
IUPAC Name2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile
SMILESN#Cc1cc(OCc2ccc3ccccc3n2)cc(-c2ccncc2)c1-c1ccccc1
InChIInChI=1S/C28H19N3O/c29-18-23-16-25(32-19-24-11-10-21-6-4-5-9-27(21)31-24)17-26(20-12-14-30-15-13-20)28(23)22-7-2-1-3-8-22/h1-17H,19H2
InChIKeyQZMSHIYQEDMTMV-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 2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile?
The IUPAC name of 2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile (CID 67026359) is 2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile?
The canonical SMILES for 2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile is N#Cc1cc(OCc2ccc3ccccc3n2)cc(-c2ccncc2)c1-c1ccccc1.
What is the InChIKey of 2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile?
The InChIKey is QZMSHIYQEDMTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O/c29-18-23-16-25(32-19-24-11-10-21-6-4-5-9-27(21)31-24)17-26(20-12-14-30-15-13-20)28(23)22-7-2-1-3-8-22/h1-17H,19H2.
What are the key properties of 2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile?
2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)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 2-phenyl-3-pyridin-4-yl-5-(quinolin-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 67026359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).