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

C30H26F3NO4S — CID 54561229

IUPAC[3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(CCC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(F)(F)F
InChIInChI=1S/C30H26F3NO4S/c31-30(32,33)39(35,36)38-25-16-9-10-21(20-25)18-19-22-11-7-8-17-26(22)29-34-27(23-12-3-1-4-13-23)28(37-29)24-14-5-2-6-15-24/h1-6,9-10,12-17,20,22H,7-8,11,18-19H2
InChIKeyZQRHBWZVVBHLKM-UHFFFAOYSA-N
MW553.60 g/mol
LogP8.05
Rot. Bonds8

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

[3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 54561229) has the molecular formula C30H26F3NO4S and a molecular weight of 553.60 g/mol. Its IUPAC name is [3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate
PubChem CID54561229
Molecular FormulaC30H26F3NO4S
Molecular Weight553.60 g/mol
Exact Mass553.15
IUPAC Name[3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(CCC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(F)(F)F
InChIInChI=1S/C30H26F3NO4S/c31-30(32,33)39(35,36)38-25-16-9-10-21(20-25)18-19-22-11-7-8-17-26(22)29-34-27(23-12-3-1-4-13-23)28(37-29)24-14-5-2-6-15-24/h1-6,9-10,12-17,20,22H,7-8,11,18-19H2
InChIKeyZQRHBWZVVBHLKM-UHFFFAOYSA-N
XLogP8.05
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 58.05
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-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate (CID 54561229) is [3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(CCC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1)C(F)(F)F.
What is the InChIKey of [3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ZQRHBWZVVBHLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO4S/c31-30(32,33)39(35,36)38-25-16-9-10-21(20-25)18-19-22-11-7-8-17-26(22)29-34-27(23-12-3-1-4-13-23)28(37-29)24-14-5-2-6-15-24/h1-6,9-10,12-17,20,22H,7-8,11,18-19H2.
What are the key properties of [3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate?
[3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 553.60 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 54561229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).