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

C21H23F2NO — CID 14853231

IUPAC2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C21H23F2NO/c1-2-3-4-5-7-15-10-12-16(13-11-15)19-14-25-21(24-19)20-17(22)8-6-9-18(20)23/h6,8-13,19H,2-5,7,14H2,1H3
InChIKeyINPUMBUYIWRZSK-UHFFFAOYSA-N
MW343.42 g/mol
LogP5.61
Rot. Bonds7

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

2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 14853231) has the molecular formula C21H23F2NO and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID14853231
Molecular FormulaC21H23F2NO
Molecular Weight343.42 g/mol
Exact Mass343.17
IUPAC Name2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C21H23F2NO/c1-2-3-4-5-7-15-10-12-16(13-11-15)19-14-25-21(24-19)20-17(22)8-6-9-18(20)23/h6,8-13,19H,2-5,7,14H2,1H3
InChIKeyINPUMBUYIWRZSK-UHFFFAOYSA-N
XLogP5.61
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.61
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-hexylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole (CID 14853231) is 2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole is CCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is INPUMBUYIWRZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO/c1-2-3-4-5-7-15-10-12-16(13-11-15)19-14-25-21(24-19)20-17(22)8-6-9-18(20)23/h6,8-13,19H,2-5,7,14H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 343.42 g/mol, XLogP of 5.61, 7 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-hexylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 14853231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).