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

C19H15F6NO2 — CID 139794188

IUPAC4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCOc1c(F)c(F)c(C2COC(c3c(F)cccc3F)=N2)c(F)c1F
InChIInChI=1S/C19H15F6NO2/c1-2-3-7-27-18-16(24)14(22)13(15(23)17(18)25)11-8-28-19(26-11)12-9(20)5-4-6-10(12)21/h4-6,11H,2-3,7-8H2,1H3
InChIKeyHLIRUTIMHFKSKB-UHFFFAOYSA-N
MW403.32 g/mol
LogP5.22
Rot. Bonds6

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

4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 139794188) has the molecular formula C19H15F6NO2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID139794188
Molecular FormulaC19H15F6NO2
Molecular Weight403.32 g/mol
Exact Mass403.10
IUPAC Name4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCOc1c(F)c(F)c(C2COC(c3c(F)cccc3F)=N2)c(F)c1F
InChIInChI=1S/C19H15F6NO2/c1-2-3-7-27-18-16(24)14(22)13(15(23)17(18)25)11-8-28-19(26-11)12-9(20)5-4-6-10(12)21/h4-6,11H,2-3,7-8H2,1H3
InChIKeyHLIRUTIMHFKSKB-UHFFFAOYSA-N
XLogP5.22
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 139794188) is 4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CCCCOc1c(F)c(F)c(C2COC(c3c(F)cccc3F)=N2)c(F)c1F.
What is the InChIKey of 4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is HLIRUTIMHFKSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO2/c1-2-3-7-27-18-16(24)14(22)13(15(23)17(18)25)11-8-28-19(26-11)12-9(20)5-4-6-10(12)21/h4-6,11H,2-3,7-8H2,1H3.
What are the key properties of 4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 403.32 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxy-2,3,5,6-tetrafluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 139794188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).