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

C23H26ClF2NO — CID 15008033

IUPAC4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(Cl)c1
InChIInChI=1S/C23H26ClF2NO/c1-2-3-4-5-6-7-9-16-12-13-17(18(24)14-16)21-15-28-23(27-21)22-19(25)10-8-11-20(22)26/h8,10-14,21H,2-7,9,15H2,1H3
InChIKeyYVJZZXFKKOKNPS-UHFFFAOYSA-N
MW405.92 g/mol
LogP7.04
Rot. Bonds9

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

4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15008033) has the molecular formula C23H26ClF2NO and a molecular weight of 405.92 g/mol. Its IUPAC name is 4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15008033
Molecular FormulaC23H26ClF2NO
Molecular Weight405.92 g/mol
Exact Mass405.17
IUPAC Name4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(Cl)c1
InChIInChI=1S/C23H26ClF2NO/c1-2-3-4-5-6-7-9-16-12-13-17(18(24)14-16)21-15-28-23(27-21)22-19(25)10-8-11-20(22)26/h8,10-14,21H,2-7,9,15H2,1H3
InChIKeyYVJZZXFKKOKNPS-UHFFFAOYSA-N
XLogP7.04
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.92
LogP ≤ 57.04
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 4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 15008033) is 4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is YVJZZXFKKOKNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2NO/c1-2-3-4-5-6-7-9-16-12-13-17(18(24)14-16)21-15-28-23(27-21)22-19(25)10-8-11-20(22)26/h8,10-14,21H,2-7,9,15H2,1H3.
What are the key properties of 4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 405.92 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-octylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15008033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).