[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate

C30H26F3NO4S — CID 21196536

IUPAC[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C30H26F3NO4S/c1-20-16-21(19-25(17-20)38-39(35,36)30(31,32)33)18-24-14-8-9-15-26(24)29-34-27(22-10-4-2-5-11-22)28(37-29)23-12-6-3-7-13-23/h2-7,10-13,15-17,19,24H,8-9,14,18H2,1H3
InChIKeyXOMRXSOWIYIPOS-UHFFFAOYSA-N
MW553.60 g/mol
LogP7.97
Rot. Bonds7

About [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate

[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate (PubChem CID 21196536) has the molecular formula C30H26F3NO4S and a molecular weight of 553.60 g/mol. Its IUPAC name is [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate
PubChem CID21196536
Molecular FormulaC30H26F3NO4S
Molecular Weight553.60 g/mol
Exact Mass553.15
IUPAC Name[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C30H26F3NO4S/c1-20-16-21(19-25(17-20)38-39(35,36)30(31,32)33)18-24-14-8-9-15-26(24)29-34-27(22-10-4-2-5-11-22)28(37-29)23-12-6-3-7-13-23/h2-7,10-13,15-17,19,24H,8-9,14,18H2,1H3
InChIKeyXOMRXSOWIYIPOS-UHFFFAOYSA-N
XLogP7.97
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate (CID 21196536) is [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate is Cc1cc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)cc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate?
The InChIKey is XOMRXSOWIYIPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO4S/c1-20-16-21(19-25(17-20)38-39(35,36)30(31,32)33)18-24-14-8-9-15-26(24)29-34-27(22-10-4-2-5-11-22)28(37-29)23-12-6-3-7-13-23/h2-7,10-13,15-17,19,24H,8-9,14,18H2,1H3.
What are the key properties of [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate?
[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate has a molecular weight of 553.60 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]-5-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 21196536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).