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

C27H34F3NO — CID 15008040

IUPAC2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(F)c1
InChIInChI=1S/C27H34F3NO/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-21(24(30)18-20)25-19-32-27(31-25)26-22(28)14-12-15-23(26)29/h12,14-18,25H,2-11,13,19H2,1H3
InChIKeyIUVBPPUPLXXIMI-UHFFFAOYSA-N
MW445.57 g/mol
LogP8.09
Rot. Bonds13

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

2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15008040) has the molecular formula C27H34F3NO and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15008040
Molecular FormulaC27H34F3NO
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(F)c1
InChIInChI=1S/C27H34F3NO/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-21(24(30)18-20)25-19-32-27(31-25)26-22(28)14-12-15-23(26)29/h12,14-18,25H,2-11,13,19H2,1H3
InChIKeyIUVBPPUPLXXIMI-UHFFFAOYSA-N
XLogP8.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 58.09
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-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole (CID 15008040) is 2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(F)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is IUVBPPUPLXXIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO/c1-2-3-4-5-6-7-8-9-10-11-13-20-16-17-21(24(30)18-20)25-19-32-27(31-25)26-22(28)14-12-15-23(26)29/h12,14-18,25H,2-11,13,19H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-(4-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 445.57 g/mol, XLogP of 8.09, 13 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-dodecyl-2-fluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15008040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).