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

C28H22F3NO4S — CID 21196465

IUPAC[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(CC2CCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(F)(F)F
InChIInChI=1S/C28H22F3NO4S/c29-28(30,31)37(33,34)36-23-15-7-9-19(18-23)17-22-14-8-16-24(22)27-32-25(20-10-3-1-4-11-20)26(35-27)21-12-5-2-6-13-21/h1-7,9-13,15-16,18,22H,8,14,17H2
InChIKeyAIPSBHOMDUSBTQ-UHFFFAOYSA-N
MW525.55 g/mol
LogP7.27
Rot. Bonds7

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

[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 21196465) has the molecular formula C28H22F3NO4S and a molecular weight of 525.55 g/mol. Its IUPAC name is [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID21196465
Molecular FormulaC28H22F3NO4S
Molecular Weight525.55 g/mol
Exact Mass525.12
IUPAC Name[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(CC2CCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(F)(F)F
InChIInChI=1S/C28H22F3NO4S/c29-28(30,31)37(33,34)36-23-15-7-9-19(18-23)17-22-14-8-16-24(22)27-32-25(20-10-3-1-4-11-20)26(35-27)21-12-5-2-6-13-21/h1-7,9-13,15-16,18,22H,8,14,17H2
InChIKeyAIPSBHOMDUSBTQ-UHFFFAOYSA-N
XLogP7.27
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 57.27
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)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate (CID 21196465) is [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(CC2CCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(F)(F)F.
What is the InChIKey of [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is AIPSBHOMDUSBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO4S/c29-28(30,31)37(33,34)36-23-15-7-9-19(18-23)17-22-14-8-16-24(22)27-32-25(20-10-3-1-4-11-20)26(35-27)21-12-5-2-6-13-21/h1-7,9-13,15-16,18,22H,8,14,17H2.
What are the key properties of [3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate?
[3-[[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 525.55 g/mol, XLogP of 7.27, 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)cyclopent-2-en-1-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 21196465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).