4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde

C22H23NO3 — CID 24983951

IUPAC4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(CN3CC4(CCCCC4)OC3=O)cc2)cc1
InChIInChI=1S/C22H23NO3/c24-15-18-6-10-20(11-7-18)19-8-4-17(5-9-19)14-23-16-22(26-21(23)25)12-2-1-3-13-22/h4-11,15H,1-3,12-14,16H2
InChIKeyXINWTMSJLRDSET-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.82
Rot. Bonds4

About 4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde

4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde (PubChem CID 24983951) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde
PubChem CID24983951
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(CN3CC4(CCCCC4)OC3=O)cc2)cc1
InChIInChI=1S/C22H23NO3/c24-15-18-6-10-20(11-7-18)19-8-4-17(5-9-19)14-23-16-22(26-21(23)25)12-2-1-3-13-22/h4-11,15H,1-3,12-14,16H2
InChIKeyXINWTMSJLRDSET-UHFFFAOYSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde?
The IUPAC name of 4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde (CID 24983951) is 4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde.
What is the SMILES notation for 4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde?
The canonical SMILES for 4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde is O=Cc1ccc(-c2ccc(CN3CC4(CCCCC4)OC3=O)cc2)cc1.
What is the InChIKey of 4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde?
The InChIKey is XINWTMSJLRDSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-15-18-6-10-20(11-7-18)19-8-4-17(5-9-19)14-23-16-22(26-21(23)25)12-2-1-3-13-22/h4-11,15H,1-3,12-14,16H2.
What are the key properties of 4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde?
4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde has a molecular weight of 349.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-oxo-1-oxa-3-azaspiro[4.5]decan-3-yl)methyl]phenyl]benzaldehyde is sourced from PubChem (CID 24983951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).