3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole

C25H30BrNO2 — CID 25227832

IUPAC3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
SMILESCCCCCCCCCCOc1ccc(-c2cc(-c3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C25H30BrNO2/c1-2-3-4-5-6-7-8-9-18-28-23-16-12-21(13-17-23)25-19-24(27-29-25)20-10-14-22(26)15-11-20/h10-17,19H,2-9,18H2,1H3
InChIKeyNAYLRMKDBPZIRH-UHFFFAOYSA-N
MW456.42 g/mol
LogP8.29
Rot. Bonds12

About 3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole

3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole (PubChem CID 25227832) has the molecular formula C25H30BrNO2 and a molecular weight of 456.42 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
PubChem CID25227832
Molecular FormulaC25H30BrNO2
Molecular Weight456.42 g/mol
Exact Mass455.15
IUPAC Name3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
SMILESCCCCCCCCCCOc1ccc(-c2cc(-c3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C25H30BrNO2/c1-2-3-4-5-6-7-8-9-18-28-23-16-12-21(13-17-23)25-19-24(27-29-25)20-10-14-22(26)15-11-20/h10-17,19H,2-9,18H2,1H3
InChIKeyNAYLRMKDBPZIRH-UHFFFAOYSA-N
XLogP8.29
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 58.29
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-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
CID 122432767
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
CID 71367381
4-[4-[5-(4-decoxyphenyl)-1,2-oxazol-3-yl]phenyl]morpholine
CID 122376206
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
5-(chloromethyl)-3-(4-pentoxyphenyl)-1,2-oxazole
CID 57498270
N-methyl-1-[5-(4-octoxyphenyl)-1,2-oxazol-3-yl]methanamine
CID 54846542
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 158232322
(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate
CID 102279891
[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 87174173
S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate
CID 71510011

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole?
The IUPAC name of 3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole (CID 25227832) is 3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole is CCCCCCCCCCOc1ccc(-c2cc(-c3ccc(Br)cc3)no2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole?
The InChIKey is NAYLRMKDBPZIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO2/c1-2-3-4-5-6-7-8-9-18-28-23-16-12-21(13-17-23)25-19-24(27-29-25)20-10-14-22(26)15-11-20/h10-17,19H,2-9,18H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole?
3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole has a molecular weight of 456.42 g/mol, XLogP of 8.29, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 25227832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).