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

C25H31F2NO2 — CID 15007800

IUPAC4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCOc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C25H31F2NO2/c1-2-3-4-5-6-7-8-9-17-29-20-15-13-19(14-16-20)23-18-30-25(28-23)24-21(26)11-10-12-22(24)27/h10-16,23H,2-9,17-18H2,1H3
InChIKeyKXDDPMPHGLXVPA-UHFFFAOYSA-N
MW415.52 g/mol
LogP7.00
Rot. Bonds12

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

4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15007800) has the molecular formula C25H31F2NO2 and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15007800
Molecular FormulaC25H31F2NO2
Molecular Weight415.52 g/mol
Exact Mass415.23
IUPAC Name4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCOc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C25H31F2NO2/c1-2-3-4-5-6-7-8-9-17-29-20-15-13-19(14-16-20)23-18-30-25(28-23)24-21(26)11-10-12-22(24)27/h10-16,23H,2-9,17-18H2,1H3
InChIKeyKXDDPMPHGLXVPA-UHFFFAOYSA-N
XLogP7.00
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 15007800) is 4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCCOc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is KXDDPMPHGLXVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO2/c1-2-3-4-5-6-7-8-9-17-29-20-15-13-19(14-16-20)23-18-30-25(28-23)24-21(26)11-10-12-22(24)27/h10-16,23H,2-9,17-18H2,1H3.
What are the key properties of 4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 415.52 g/mol, XLogP of 7.00, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15007800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).