4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole

C25H38FNO — CID 14753851

IUPAC4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCCC(F)/C=C/C1COC(c2ccccc2)=N1
InChIInChI=1S/C25H38FNO/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(26)19-20-24-21-28-25(27-24)22-16-13-12-14-17-22/h12-14,16-17,19-20,23-24H,2-11,15,18,21H2,1H3/b20-19+
InChIKeyVPXPRAHXLLNBJV-FMQUCBEESA-N
MW387.58 g/mol
LogP7.43
Rot. Bonds15

About 4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole

4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 14753851) has the molecular formula C25H38FNO and a molecular weight of 387.58 g/mol. Its IUPAC name is 4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID14753851
Molecular FormulaC25H38FNO
Molecular Weight387.58 g/mol
Exact Mass387.29
IUPAC Name4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCCC(F)/C=C/C1COC(c2ccccc2)=N1
InChIInChI=1S/C25H38FNO/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(26)19-20-24-21-28-25(27-24)22-16-13-12-14-17-22/h12-14,16-17,19-20,23-24H,2-11,15,18,21H2,1H3/b20-19+
InChIKeyVPXPRAHXLLNBJV-FMQUCBEESA-N
XLogP7.43
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.58
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,4-Dimethyl-2-phenyl-2-oxazoline
CID 289239
2-Phenyl-2-oxazoline
CID 244030
4,4-Dimethyl-2-(2-(methylseleno)phenyl)-2-oxazoline
CID 3517846
4,5-Dihydro-2-[3-(trifluoromethyl)phenyl]-oxazole
CID 67984069
(4S)-2-(3-methylphenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-oxazole
CID 17756809
1,3-Bis((r)-4-isopropyl-4,5-dihydrooxazol-2-yl)benzene
CID 24761720
Oxazole, 2-(4-fluorophenyl)-4,5-dihydro-4,4-dimethyl-
CID 156132
Mls002667700
CID 244135
2-(4-Methylphenyl)oxazoline
CID 3770227
2,4-Diphenyl-1,3-oxazoline
CID 10889524
2-(4-Propylphenyl)-4,5-dihydro-1,3-oxazole
CID 12793312
2-(2,6-Difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007761

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole (CID 14753851) is 4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCCCC(F)/C=C/C1COC(c2ccccc2)=N1.
What is the InChIKey of 4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is VPXPRAHXLLNBJV-FMQUCBEESA-N. The full InChI is InChI=1S/C25H38FNO/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(26)19-20-24-21-28-25(27-24)22-16-13-12-14-17-22/h12-14,16-17,19-20,23-24H,2-11,15,18,21H2,1H3/b20-19+.
What are the key properties of 4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole?
4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 387.58 g/mol, XLogP of 7.43, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-fluorohexadec-1-enyl]-2-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 14753851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).