4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde

C23H19F2NO2 — CID 88984289

IUPAC4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde
SMILESO=Cc1ccc(C2(c3ccc(OCc4ccccn4)cc3)CC(F)(F)C2)cc1
InChIInChI=1S/C23H19F2NO2/c24-23(25)15-22(16-23,18-6-4-17(13-27)5-7-18)19-8-10-21(11-9-19)28-14-20-3-1-2-12-26-20/h1-13H,14-16H2
InChIKeyQYRCUAAIAWTRHM-UHFFFAOYSA-N
MW379.41 g/mol
LogP5.19
Rot. Bonds6

About 4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde

4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde (PubChem CID 88984289) has the molecular formula C23H19F2NO2 and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde.

Molecular Properties

Compound Name4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde
PubChem CID88984289
Molecular FormulaC23H19F2NO2
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde
SMILESO=Cc1ccc(C2(c3ccc(OCc4ccccn4)cc3)CC(F)(F)C2)cc1
InChIInChI=1S/C23H19F2NO2/c24-23(25)15-22(16-23,18-6-4-17(13-27)5-7-18)19-8-10-21(11-9-19)28-14-20-3-1-2-12-26-20/h1-13H,14-16H2
InChIKeyQYRCUAAIAWTRHM-UHFFFAOYSA-N
XLogP5.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.41
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-(pyridin-2-ylmethoxy)phenyl]cyclopentyl]benzoic acid
CID 66864364
2-[[4-[1-(4-pyridin-3-ylphenyl)cyclobutyl]phenoxy]methyl]pyridine
CID 66863853
N-cyclopropyl-4-[1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzamide
CID 66864205
methyl 1-[4-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylate
CID 169171763
2-(pyridin-4-yloxymethyl)pyridine
CID 58505689
3-methoxy-6-[4-[1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]phenyl]pyridazine
CID 66864843
6-[(4-fluorophenoxy)methyl]pyridine-3-carbaldehyde
CID 59255367
2-[(3,4-dichlorophenoxy)methyl]pyridine
CID 174779615
(1R)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 30121102
2-[[4-(1,2,4-triazol-4-yl)phenoxy]methyl]pyridine
CID 50959322
N-[[4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]aniline
CID 169383822
2-(pyridin-1-ium-4-yloxymethyl)pyridine
CID 59293395

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde?
The IUPAC name of 4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde (CID 88984289) is 4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde.
What is the SMILES notation for 4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde?
The canonical SMILES for 4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde is O=Cc1ccc(C2(c3ccc(OCc4ccccn4)cc3)CC(F)(F)C2)cc1.
What is the InChIKey of 4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde?
The InChIKey is QYRCUAAIAWTRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO2/c24-23(25)15-22(16-23,18-6-4-17(13-27)5-7-18)19-8-10-21(11-9-19)28-14-20-3-1-2-12-26-20/h1-13H,14-16H2.
What are the key properties of 4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde?
4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde has a molecular weight of 379.41 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-1-[4-(pyridin-2-ylmethoxy)phenyl]cyclobutyl]benzaldehyde is sourced from PubChem (CID 88984289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).