3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile

C28H23N3O2 — CID 24760517

IUPAC3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(OC3CN(Cc4ccc(Oc5ccccc5)cc4)C3)nc2)c1
InChIInChI=1S/C28H23N3O2/c29-16-22-5-4-6-23(15-22)24-11-14-28(30-17-24)33-27-19-31(20-27)18-21-9-12-26(13-10-21)32-25-7-2-1-3-8-25/h1-15,17,27H,18-20H2
InChIKeyDTWXYHRNJWUSNN-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.68
Rot. Bonds7

About 3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile

3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile (PubChem CID 24760517) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile
PubChem CID24760517
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(OC3CN(Cc4ccc(Oc5ccccc5)cc4)C3)nc2)c1
InChIInChI=1S/C28H23N3O2/c29-16-22-5-4-6-23(15-22)24-11-14-28(30-17-24)33-27-19-31(20-27)18-21-9-12-26(13-10-21)32-25-7-2-1-3-8-25/h1-15,17,27H,18-20H2
InChIKeyDTWXYHRNJWUSNN-UHFFFAOYSA-N
XLogP5.68
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile?
The IUPAC name of 3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile (CID 24760517) is 3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile?
The canonical SMILES for 3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile is N#Cc1cccc(-c2ccc(OC3CN(Cc4ccc(Oc5ccccc5)cc4)C3)nc2)c1.
What is the InChIKey of 3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile?
The InChIKey is DTWXYHRNJWUSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c29-16-22-5-4-6-23(15-22)24-11-14-28(30-17-24)33-27-19-31(20-27)18-21-9-12-26(13-10-21)32-25-7-2-1-3-8-25/h1-15,17,27H,18-20H2.
What are the key properties of 3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile?
3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile has a molecular weight of 433.51 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[(4-phenoxyphenyl)methyl]azetidin-3-yl]oxy-3-pyridinyl]benzonitrile is sourced from PubChem (CID 24760517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).