2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole

C28H37F2NO2 — CID 15007808

IUPAC2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCCOc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C28H37F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-20-32-23-18-16-22(17-19-23)26-21-33-28(31-26)27-24(29)14-13-15-25(27)30/h13-19,26H,2-12,20-21H2,1H3
InChIKeyNBTQMNKSAXPYAO-UHFFFAOYSA-N
MW457.61 g/mol
LogP8.17
Rot. Bonds15

About 2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole

2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15007808) has the molecular formula C28H37F2NO2 and a molecular weight of 457.61 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15007808
Molecular FormulaC28H37F2NO2
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCCOc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C28H37F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-20-32-23-18-16-22(17-19-23)26-21-33-28(31-26)27-24(29)14-13-15-25(27)30/h13-19,26H,2-12,20-21H2,1H3
InChIKeyNBTQMNKSAXPYAO-UHFFFAOYSA-N
XLogP8.17
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 58.17
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole (CID 15007808) is 2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCCCOc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is NBTQMNKSAXPYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-20-32-23-18-16-22(17-19-23)26-21-33-28(31-26)27-24(29)14-13-15-25(27)30/h13-19,26H,2-12,20-21H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 457.61 g/mol, XLogP of 8.17, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15007808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).