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

C27H35F2NO — CID 15007777

IUPAC2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C27H35F2NO/c1-2-3-4-5-6-7-8-9-10-11-13-21-16-18-22(19-17-21)25-20-31-27(30-25)26-23(28)14-12-15-24(26)29/h12,14-19,25H,2-11,13,20H2,1H3
InChIKeyOEHWLSITCWQOTO-UHFFFAOYSA-N
MW427.58 g/mol
LogP7.95
Rot. Bonds13

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

2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15007777) has the molecular formula C27H35F2NO and a molecular weight of 427.58 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15007777
Molecular FormulaC27H35F2NO
Molecular Weight427.58 g/mol
Exact Mass427.27
IUPAC Name2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C27H35F2NO/c1-2-3-4-5-6-7-8-9-10-11-13-21-16-18-22(19-17-21)25-20-31-27(30-25)26-23(28)14-12-15-24(26)29/h12,14-19,25H,2-11,13,20H2,1H3
InChIKeyOEHWLSITCWQOTO-UHFFFAOYSA-N
XLogP7.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.58
LogP ≤ 57.95
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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Related Compounds

2,4-Diphenyl-1,3-oxazoline
CID 10889524
2-(2,6-Difluorophenyl)4-(4-bromophenyl)oxazoline
CID 11046011
4-(4-Tert-butylphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853220
2-(2,6-Difluorophenyl)-4-(4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007761
2-(2,6-Difluorophenyl)-4-(4-n-decylphenyl)-2-oxazoline
CID 15007772
2-(2,6-Difluorophenyl)-4-(4-ethylphenyl)-4,5-dihydro-1,3-oxazole
CID 76334202
2-(3-Methylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 9547842
2-(2,6-Difluorophenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 44414791
(4S)-4-benzyl-2-(3-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 17756895
4-(4-Chlorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853209
2-(2,6-Difluorophenyl)-4-(4-hexylphenyl)-4,5-dihydro-1,3-oxazole
CID 14853231
2-(2,6-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 14853251

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole (CID 15007777) is 2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCCc1ccc(C2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is OEHWLSITCWQOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2NO/c1-2-3-4-5-6-7-8-9-10-11-13-21-16-18-22(19-17-21)25-20-31-27(30-25)26-23(28)14-12-15-24(26)29/h12,14-19,25H,2-11,13,20H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-(4-dodecylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 427.58 g/mol, XLogP of 7.95, 13 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-dodecylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15007777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).