ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate

C22H24N2O5 — CID 87612042

IUPACethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate
SMILESCCOOC(=O)CCc1ccc(OCCc2nc(-c3cccnc3)oc2C)cc1
InChIInChI=1S/C22H24N2O5/c1-3-27-29-21(25)11-8-17-6-9-19(10-7-17)26-14-12-20-16(2)28-22(24-20)18-5-4-13-23-15-18/h4-7,9-10,13,15H,3,8,11-12,14H2,1-2H3
InChIKeyFDIJMQRJUUMIHC-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.09
Rot. Bonds10

About ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate

ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate (PubChem CID 87612042) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate
PubChem CID87612042
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate
SMILESCCOOC(=O)CCc1ccc(OCCc2nc(-c3cccnc3)oc2C)cc1
InChIInChI=1S/C22H24N2O5/c1-3-27-29-21(25)11-8-17-6-9-19(10-7-17)26-14-12-20-16(2)28-22(24-20)18-5-4-13-23-15-18/h4-7,9-10,13,15H,3,8,11-12,14H2,1-2H3
InChIKeyFDIJMQRJUUMIHC-UHFFFAOYSA-N
XLogP4.09
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate with MolForge

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Launch Full Analysis

Related Compounds

butan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate
CID 87612441
methyl 2-[3-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]acetate
CID 23552055
(2R)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-pyridin-3-ylpropanoic acid
CID 59096884
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 74368608
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)acetamide
CID 110371886
ethyl (2S)-2-(ethylamino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate;hydrochloride
CID 139706678
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate?
The IUPAC name of ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate (CID 87612042) is ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate.
What is the SMILES notation for ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate?
The canonical SMILES for ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate is CCOOC(=O)CCc1ccc(OCCc2nc(-c3cccnc3)oc2C)cc1.
What is the InChIKey of ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate?
The InChIKey is FDIJMQRJUUMIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-27-29-21(25)11-8-17-6-9-19(10-7-17)26-14-12-20-16(2)28-22(24-20)18-5-4-13-23-15-18/h4-7,9-10,13,15H,3,8,11-12,14H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate?
ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate has a molecular weight of 396.44 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate is sourced from PubChem (CID 87612042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).