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

C23H26N2O5 — CID 87612441

IUPACbutan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate
SMILESCCC(C)OOC(=O)CCc1ccc(OCc2nc(-c3cccnc3)oc2C)cc1
InChIInChI=1S/C23H26N2O5/c1-4-16(2)29-30-22(26)12-9-18-7-10-20(11-8-18)27-15-21-17(3)28-23(25-21)19-6-5-13-24-14-19/h5-8,10-11,13-14,16H,4,9,12,15H2,1-3H3
InChIKeyDNDWKDOQLXNTAA-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.83
Rot. Bonds10

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

butan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate (PubChem CID 87612441) 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-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate.

Molecular Properties

Compound Namebutan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate
PubChem CID87612441
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namebutan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate
SMILESCCC(C)OOC(=O)CCc1ccc(OCc2nc(-c3cccnc3)oc2C)cc1
InChIInChI=1S/C23H26N2O5/c1-4-16(2)29-30-22(26)12-9-18-7-10-20(11-8-18)27-15-21-17(3)28-23(25-21)19-6-5-13-24-14-19/h5-8,10-11,13-14,16H,4,9,12,15H2,1-3H3
InChIKeyDNDWKDOQLXNTAA-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-3-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-2-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate
CID 87611991
ethyl 3-[4-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propaneperoxoate
CID 87612042
ethyl 3-[5-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-2-pyridinyl]propanoate
CID 141039508
(2R)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-pyridin-3-ylpropanoic acid
CID 59096884
N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)acetamide
CID 110371886
methyl 2-[3-[2-(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)ethoxy]phenyl]acetate
CID 23552055
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-4-pyridin-3-ylbutan-2-one
CID 162010824
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-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980
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

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate?
The IUPAC name of butan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate (CID 87612441) is butan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate.
What is the SMILES notation for butan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate?
The canonical SMILES for butan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate is CCC(C)OOC(=O)CCc1ccc(OCc2nc(-c3cccnc3)oc2C)cc1.
What is the InChIKey of butan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate?
The InChIKey is DNDWKDOQLXNTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-16(2)29-30-22(26)12-9-18-7-10-20(11-8-18)27-15-21-17(3)28-23(25-21)19-6-5-13-24-14-19/h5-8,10-11,13-14,16H,4,9,12,15H2,1-3H3.
What are the key properties of butan-2-yl 3-[4-[(5-methyl-2-pyridin-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate?
butan-2-yl 3-[4-[(5-methyl-2-pyridin-3-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-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propaneperoxoate is sourced from PubChem (CID 87612441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).