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

C23H26N2O5 — CID 87611991

IUPACbutan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate
SMILESCCC(C)OOC(=O)CCc1ccc(OCc2nc(-c3ccccn3)oc2C)cc1
InChIInChI=1S/C23H26N2O5/c1-4-16(2)29-30-22(26)13-10-18-8-11-19(12-9-18)27-15-21-17(3)28-23(25-21)20-7-5-6-14-24-20/h5-9,11-12,14,16H,4,10,13,15H2,1-3H3
InChIKeyPSMXAHZCVJMWJR-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.83
Rot. Bonds10

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

butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate (PubChem CID 87611991) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate.

Molecular Properties

Compound Namebutan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate
PubChem CID87611991
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namebutan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate
SMILESCCC(C)OOC(=O)CCc1ccc(OCc2nc(-c3ccccn3)oc2C)cc1
InChIInChI=1S/C23H26N2O5/c1-4-16(2)29-30-22(26)13-10-18-8-11-19(12-9-18)27-15-21-17(3)28-23(25-21)20-7-5-6-14-24-20/h5-9,11-12,14,16H,4,10,13,15H2,1-3H3
InChIKeyPSMXAHZCVJMWJR-UHFFFAOYSA-N
XLogP4.83
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.83
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 butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]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
ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate
CID 87612042
2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 68883898
(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methanamine
CID 82281196
ethyl 3-[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-pyridinyl]propanoate
CID 141039508
methyl 3-[4-[(3-pyridin-2-ylphenyl)methoxy]phenyl]propanoate
CID 23159922
(2E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]propanoic acid
CID 10992528
3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate
CID 87956133
2-[1-[2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethyl]-3-phenylpyrazol-4-yl]butanoic acid
CID 70123059
2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid
CID 68882836
ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
CID 23021915
benzyl N-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl]carbamate
CID 68883786

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate?
The IUPAC name of butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate (CID 87611991) is butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate.
What is the SMILES notation for butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate?
The canonical SMILES for butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate is CCC(C)OOC(=O)CCc1ccc(OCc2nc(-c3ccccn3)oc2C)cc1.
What is the InChIKey of butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate?
The InChIKey is PSMXAHZCVJMWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-16(2)29-30-22(26)13-10-18-8-11-19(12-9-18)27-15-21-17(3)28-23(25-21)20-7-5-6-14-24-20/h5-9,11-12,14,16H,4,10,13,15H2,1-3H3.
What are the key properties of butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate?
butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate has a molecular weight of 410.47 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-[4-[(5-methyl-2-pyridin-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate is sourced from PubChem (CID 87611991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).