2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile

C20H16ClN3O4 — CID 169151776

IUPAC2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(Cl)nc(OCC2COC2)c(C#N)c1-c1ccc(OC2COC2)cc1
InChIInChI=1S/C20H16ClN3O4/c21-19-16(5-22)18(13-1-3-14(4-2-13)28-15-10-26-11-15)17(6-23)20(24-19)27-9-12-7-25-8-12/h1-4,12,15H,7-11H2
InChIKeyUDEVLGCIDSFWFF-UHFFFAOYSA-N
MW397.82 g/mol
LogP2.95
Rot. Bonds6

About 2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile

2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 169151776) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile
PubChem CID169151776
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(Cl)nc(OCC2COC2)c(C#N)c1-c1ccc(OC2COC2)cc1
InChIInChI=1S/C20H16ClN3O4/c21-19-16(5-22)18(13-1-3-14(4-2-13)28-15-10-26-11-15)17(6-23)20(24-19)27-9-12-7-25-8-12/h1-4,12,15H,7-11H2
InChIKeyUDEVLGCIDSFWFF-UHFFFAOYSA-N
XLogP2.95
TPSA97.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile (CID 169151776) is 2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile is N#Cc1c(Cl)nc(OCC2COC2)c(C#N)c1-c1ccc(OC2COC2)cc1.
What is the InChIKey of 2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is UDEVLGCIDSFWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-19-16(5-22)18(13-1-3-14(4-2-13)28-15-10-26-11-15)17(6-23)20(24-19)27-9-12-7-25-8-12/h1-4,12,15H,7-11H2.
What are the key properties of 2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile?
2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 397.82 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169151776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).