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

C23H27F2NO — CID 15007761

IUPAC2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C23H27F2NO/c1-2-3-4-5-6-7-9-17-12-14-18(15-13-17)21-16-27-23(26-21)22-19(24)10-8-11-20(22)25/h8,10-15,21H,2-7,9,16H2,1H3
InChIKeyWRFAYIHBYRYGGM-UHFFFAOYSA-N
MW371.47 g/mol
LogP6.39
Rot. Bonds9

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

2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15007761) has the molecular formula C23H27F2NO and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15007761
Molecular FormulaC23H27F2NO
Molecular Weight371.47 g/mol
Exact Mass371.21
IUPAC Name2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C23H27F2NO/c1-2-3-4-5-6-7-9-17-12-14-18(15-13-17)21-16-27-23(26-21)22-19(24)10-8-11-20(22)25/h8,10-15,21H,2-7,9,16H2,1H3
InChIKeyWRFAYIHBYRYGGM-UHFFFAOYSA-N
XLogP6.39
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 56.39
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 2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole (CID 15007761) is 2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is WRFAYIHBYRYGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO/c1-2-3-4-5-6-7-9-17-12-14-18(15-13-17)21-16-27-23(26-21)22-19(24)10-8-11-20(22)25/h8,10-15,21H,2-7,9,16H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 371.47 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15007761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).