3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde

C20H22N2O3 — CID 88546078

IUPAC3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde
SMILESO=CC1(c2ccccn2)CC(Oc2ncccc2C2CCOCC2)C1
InChIInChI=1S/C20H22N2O3/c23-14-20(18-5-1-2-8-21-18)12-16(13-20)25-19-17(4-3-9-22-19)15-6-10-24-11-7-15/h1-5,8-9,14-16H,6-7,10-13H2
InChIKeyLHHNIQVFRCBYIP-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.05
Rot. Bonds5

About 3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde

3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde (PubChem CID 88546078) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde
PubChem CID88546078
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde
SMILESO=CC1(c2ccccn2)CC(Oc2ncccc2C2CCOCC2)C1
InChIInChI=1S/C20H22N2O3/c23-14-20(18-5-1-2-8-21-18)12-16(13-20)25-19-17(4-3-9-22-19)15-6-10-24-11-7-15/h1-5,8-9,14-16H,6-7,10-13H2
InChIKeyLHHNIQVFRCBYIP-UHFFFAOYSA-N
XLogP3.05
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde?
The IUPAC name of 3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde (CID 88546078) is 3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde?
The canonical SMILES for 3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde is O=CC1(c2ccccn2)CC(Oc2ncccc2C2CCOCC2)C1.
What is the InChIKey of 3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde?
The InChIKey is LHHNIQVFRCBYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-14-20(18-5-1-2-8-21-18)12-16(13-20)25-19-17(4-3-9-22-19)15-6-10-24-11-7-15/h1-5,8-9,14-16H,6-7,10-13H2.
What are the key properties of 3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde?
3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde has a molecular weight of 338.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(oxan-4-yl)-2-pyridinyl]oxy]-1-pyridin-2-ylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 88546078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).