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

C29H39F2NO2 — CID 15007809

IUPAC2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCCCOc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C29H39F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-33-24-19-17-23(18-20-24)27-22-34-29(32-27)28-25(30)15-14-16-26(28)31/h14-20,27H,2-13,21-22H2,1H3
InChIKeyLUSCQKSXJRTYJG-UHFFFAOYSA-N
MW471.63 g/mol
LogP8.56
Rot. Bonds16

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

2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15007809) has the molecular formula C29H39F2NO2 and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15007809
Molecular FormulaC29H39F2NO2
Molecular Weight471.63 g/mol
Exact Mass471.29
IUPAC Name2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCCCOc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C29H39F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-33-24-19-17-23(18-20-24)27-22-34-29(32-27)28-25(30)15-14-16-26(28)31/h14-20,27H,2-13,21-22H2,1H3
InChIKeyLUSCQKSXJRTYJG-UHFFFAOYSA-N
XLogP8.56
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 58.56
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 2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole (CID 15007809) is 2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCCCCOc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is LUSCQKSXJRTYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-33-24-19-17-23(18-20-24)27-22-34-29(32-27)28-25(30)15-14-16-26(28)31/h14-20,27H,2-13,21-22H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 471.63 g/mol, XLogP of 8.56, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15007809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).