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

C24H29F2NO — CID 15008036

IUPAC2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(C)c1
InChIInChI=1S/C24H29F2NO/c1-3-4-5-6-7-8-10-18-13-14-19(17(2)15-18)22-16-28-24(27-22)23-20(25)11-9-12-21(23)26/h9,11-15,22H,3-8,10,16H2,1-2H3
InChIKeyHTULNQDSIKQNGB-UHFFFAOYSA-N
MW385.50 g/mol
LogP6.69
Rot. Bonds9

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

2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15008036) has the molecular formula C24H29F2NO and a molecular weight of 385.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15008036
Molecular FormulaC24H29F2NO
Molecular Weight385.50 g/mol
Exact Mass385.22
IUPAC Name2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(C)c1
InChIInChI=1S/C24H29F2NO/c1-3-4-5-6-7-8-10-18-13-14-19(17(2)15-18)22-16-28-24(27-22)23-20(25)11-9-12-21(23)26/h9,11-15,22H,3-8,10,16H2,1-2H3
InChIKeyHTULNQDSIKQNGB-UHFFFAOYSA-N
XLogP6.69
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 56.69
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-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole (CID 15008036) is 2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(C)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is HTULNQDSIKQNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NO/c1-3-4-5-6-7-8-10-18-13-14-19(17(2)15-18)22-16-28-24(27-22)23-20(25)11-9-12-21(23)26/h9,11-15,22H,3-8,10,16H2,1-2H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 385.50 g/mol, XLogP of 6.69, 9 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-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15008036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).