4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole

C27H40F3NO — CID 175179508

IUPAC4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole
SMILESCCCCCCCCCCCCCCCCCc1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C27H40F3NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24-25(27(28,29)30)32-26(31-24)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3
InChIKeySFDVGCQMOIBTDK-UHFFFAOYSA-N
MW451.62 g/mol
LogP9.77
Rot. Bonds17

About 4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole

4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole (PubChem CID 175179508) has the molecular formula C27H40F3NO and a molecular weight of 451.62 g/mol. Its IUPAC name is 4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole.

Molecular Properties

Compound Name4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole
PubChem CID175179508
Molecular FormulaC27H40F3NO
Molecular Weight451.62 g/mol
Exact Mass451.31
IUPAC Name4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole
SMILESCCCCCCCCCCCCCCCCCc1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C27H40F3NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24-25(27(28,29)30)32-26(31-24)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3
InChIKeySFDVGCQMOIBTDK-UHFFFAOYSA-N
XLogP9.77
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 59.77
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

4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine
CID 10712514
1,1'-biphenyl;hexadecane
CID 173308514
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CID 159710828
5-bromo-4-hexyl-1,2-diphenylimidazole
CID 142289117
tributyl-chloro-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-λ5-phosphane
CID 139973551
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11691472
4-pentyl-2-phenylquinazoline
CID 122226497
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-pentylacetamide
CID 46529017
5-methyl-4-[(4-phenylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 175236922
2-octylazulene
CID 101406191
1-pentadecyl-4-phenylbenzene
CID 57166115
2-dodecylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 54590696

Frequently Asked Questions

What is the IUPAC name of 4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole?
The IUPAC name of 4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole (CID 175179508) is 4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole.
What is the SMILES notation for 4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole?
The canonical SMILES for 4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole is CCCCCCCCCCCCCCCCCc1nc(-c2ccccc2)oc1C(F)(F)F.
What is the InChIKey of 4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole?
The InChIKey is SFDVGCQMOIBTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F3NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24-25(27(28,29)30)32-26(31-24)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3.
What are the key properties of 4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole?
4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole has a molecular weight of 451.62 g/mol, XLogP of 9.77, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole is sourced from PubChem (CID 175179508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).