4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile

C28H24N2O3 — CID 67026365

IUPAC4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(OC2CCCCO2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C28H24N2O3/c29-18-20-8-15-27(33-28-7-3-4-16-31-28)25(17-20)21-10-13-24(14-11-21)32-19-23-12-9-22-5-1-2-6-26(22)30-23/h1-2,5-6,8-15,17,28H,3-4,7,16,19H2
InChIKeyDYDKBUGHBNBJIK-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.26
Rot. Bonds6

About 4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile

4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile (PubChem CID 67026365) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile
PubChem CID67026365
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Name4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(OC2CCCCO2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C28H24N2O3/c29-18-20-8-15-27(33-28-7-3-4-16-31-28)25(17-20)21-10-13-24(14-11-21)32-19-23-12-9-22-5-1-2-6-26(22)30-23/h1-2,5-6,8-15,17,28H,3-4,7,16,19H2
InChIKeyDYDKBUGHBNBJIK-UHFFFAOYSA-N
XLogP6.26
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile?
The IUPAC name of 4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile (CID 67026365) is 4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile?
The canonical SMILES for 4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile is N#Cc1ccc(OC2CCCCO2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1.
What is the InChIKey of 4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile?
The InChIKey is DYDKBUGHBNBJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3/c29-18-20-8-15-27(33-28-7-3-4-16-31-28)25(17-20)21-10-13-24(14-11-21)32-19-23-12-9-22-5-1-2-6-26(22)30-23/h1-2,5-6,8-15,17,28H,3-4,7,16,19H2.
What are the key properties of 4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile?
4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile has a molecular weight of 436.51 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile is sourced from PubChem (CID 67026365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).