4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole

C21H23NO4 — CID 59964499

IUPAC4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CCOc3ccc(COO)c(C)c3)c(C)o2)cc1
InChIInChI=1S/C21H23NO4/c1-14-4-6-17(7-5-14)21-22-20(16(3)26-21)10-11-24-19-9-8-18(13-25-23)15(2)12-19/h4-9,12,23H,10-11,13H2,1-3H3
InChIKeyNGRMKGQTTOCVHF-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.88
Rot. Bonds7

About 4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole

4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 59964499) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
PubChem CID59964499
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CCOc3ccc(COO)c(C)c3)c(C)o2)cc1
InChIInChI=1S/C21H23NO4/c1-14-4-6-17(7-5-14)21-22-20(16(3)26-21)10-11-24-19-9-8-18(13-25-23)15(2)12-19/h4-9,12,23H,10-11,13H2,1-3H3
InChIKeyNGRMKGQTTOCVHF-UHFFFAOYSA-N
XLogP4.88
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-methyl-4-[2-[5-methyl-2-[4-(5-methyl-2-pyridinyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 58626627
3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
ethane;[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methanamine
CID 91034363
N-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]hydroxylamine
CID 10640754
(2S)-2-ethoxy-3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10201568
N-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenylmethanamine
CID 59964502
3-[2-methyl-4-[3-[5-methyl-2-(4-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
CID 58626648
2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
CID 59900655
4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]benzonitrile
CID 54399671
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
ethyl 3-[4-[2-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-ethylphenyl]propanoate
CID 142821085
3-[2-methyl-4-[2-[5-methyl-2-(3-pyridin-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 58626647

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole (CID 59964499) is 4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole is Cc1ccc(-c2nc(CCOc3ccc(COO)c(C)c3)c(C)o2)cc1.
What is the InChIKey of 4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is NGRMKGQTTOCVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-4-6-17(7-5-14)21-22-20(16(3)26-21)10-11-24-19-9-8-18(13-25-23)15(2)12-19/h4-9,12,23H,10-11,13H2,1-3H3.
What are the key properties of 4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole?
4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 353.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(hydroperoxymethyl)-3-methylphenoxy]ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 59964499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).