3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole

C21H23NO2 — CID 122432767

IUPAC3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C21H23NO2/c1-3-4-5-14-23-19-12-10-18(11-13-19)21-15-20(22-24-21)17-8-6-16(2)7-9-17/h6-13,15H,3-5,14H2,1-2H3
InChIKeyMPZJLMDUVXAHAK-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.89
Rot. Bonds7

About 3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole

3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole (PubChem CID 122432767) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
PubChem CID122432767
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C21H23NO2/c1-3-4-5-14-23-19-12-10-18(11-13-19)21-15-20(22-24-21)17-8-6-16(2)7-9-17/h6-13,15H,3-5,14H2,1-2H3
InChIKeyMPZJLMDUVXAHAK-UHFFFAOYSA-N
XLogP5.89
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
CID 25227832
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
CID 71367381
5-[3,5-bis[3-(4-propoxyphenyl)-1,2-oxazol-5-yl]phenyl]-3-(4-propoxyphenyl)-1,2-oxazole
CID 53360252
phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 121382191
4-[4-[5-(4-decoxyphenyl)-1,2-oxazol-3-yl]phenyl]morpholine
CID 122376206
5-(chloromethyl)-3-(4-pentoxyphenyl)-1,2-oxazole
CID 57498270
S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate
CID 71510011
methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 158232322
5-methyl-2-(4-pentoxyphenyl)pyridine
CID 96893655
N-methyl-1-[5-(4-octoxyphenyl)-1,2-oxazol-3-yl]methanamine
CID 54846542
[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 87174173
(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate
CID 102279891

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole (CID 122432767) is 3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole is CCCCCOc1ccc(-c2cc(-c3ccc(C)cc3)no2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole?
The InChIKey is MPZJLMDUVXAHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-3-4-5-14-23-19-12-10-18(11-13-19)21-15-20(22-24-21)17-8-6-16(2)7-9-17/h6-13,15H,3-5,14H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole?
3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole has a molecular weight of 321.42 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 122432767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).