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

C25H30F3NO — CID 15008037

IUPAC4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(F)c1
InChIInChI=1S/C25H30F3NO/c1-2-3-4-5-6-7-8-9-11-18-14-15-19(22(28)16-18)23-17-30-25(29-23)24-20(26)12-10-13-21(24)27/h10,12-16,23H,2-9,11,17H2,1H3
InChIKeyJGYYZYCAEBMFPQ-UHFFFAOYSA-N
MW417.52 g/mol
LogP7.31
Rot. Bonds11

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

4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15008037) has the molecular formula C25H30F3NO and a molecular weight of 417.52 g/mol. Its IUPAC name is 4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15008037
Molecular FormulaC25H30F3NO
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(F)c1
InChIInChI=1S/C25H30F3NO/c1-2-3-4-5-6-7-8-9-11-18-14-15-19(22(28)16-18)23-17-30-25(29-23)24-20(26)12-10-13-21(24)27/h10,12-16,23H,2-9,11,17H2,1H3
InChIKeyJGYYZYCAEBMFPQ-UHFFFAOYSA-N
XLogP7.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 15008037) is 4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(F)c1.
What is the InChIKey of 4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is JGYYZYCAEBMFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO/c1-2-3-4-5-6-7-8-9-11-18-14-15-19(22(28)16-18)23-17-30-25(29-23)24-20(26)12-10-13-21(24)27/h10,12-16,23H,2-9,11,17H2,1H3.
What are the key properties of 4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 417.52 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decyl-2-fluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15008037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).