4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

C21H21F2NO2 — CID 87141692

IUPAC4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(C2CO2)c1
InChIInChI=1S/C21H21F2NO2/c1-2-3-5-13-8-9-14(15(10-13)19-12-25-19)18-11-26-21(24-18)20-16(22)6-4-7-17(20)23/h4,6-10,18-19H,2-3,5,11-12H2,1H3
InChIKeyCSZQIKVAVMFSNG-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.90
Rot. Bonds6

About 4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 87141692) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID87141692
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(C2CO2)c1
InChIInChI=1S/C21H21F2NO2/c1-2-3-5-13-8-9-14(15(10-13)19-12-25-19)18-11-26-21(24-18)20-16(22)6-4-7-17(20)23/h4,6-10,18-19H,2-3,5,11-12H2,1H3
InChIKeyCSZQIKVAVMFSNG-UHFFFAOYSA-N
XLogP4.90
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 87141692) is 4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(C2CO2)c1.
What is the InChIKey of 4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is CSZQIKVAVMFSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-2-3-5-13-8-9-14(15(10-13)19-12-25-19)18-11-26-21(24-18)20-16(22)6-4-7-17(20)23/h4,6-10,18-19H,2-3,5,11-12H2,1H3.
What are the key properties of 4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 357.40 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-butyl-2-(oxiran-2-yl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 87141692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).