(3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one

C18H13F3O2 — CID 139093097

IUPAC(3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one
SMILESO=C1O[C@](c2ccccc2)(C(F)(F)F)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C18H13F3O2/c19-18(20,21)17(14-9-5-2-6-10-14)15(16(22)23-17)12-11-13-7-3-1-4-8-13/h1-12,15H/b12-11+/t15-,17+/m1/s1
InChIKeySWBKPFKPQXXXMR-GMZAYQHBSA-N
MW318.29 g/mol
LogP4.33
Rot. Bonds3

About (3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one

(3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one (PubChem CID 139093097) has the molecular formula C18H13F3O2 and a molecular weight of 318.29 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one
PubChem CID139093097
Molecular FormulaC18H13F3O2
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name(3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one
SMILESO=C1O[C@](c2ccccc2)(C(F)(F)F)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C18H13F3O2/c19-18(20,21)17(14-9-5-2-6-10-14)15(16(22)23-17)12-11-13-7-3-1-4-8-13/h1-12,15H/b12-11+/t15-,17+/m1/s1
InChIKeySWBKPFKPQXXXMR-GMZAYQHBSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methylene-5,5-diphenyldihydro-2(3H)-furanone
CID 549456
2,2-dimethyl-6-phenyl-6-(trifluoromethyl)tetrahydro-4H-pyran-4-one
CID 2852508
Trityl 2,2,2-trifluoroacetate
CID 15040012
4,4-Diphenylbutyrolactone
CID 350039
(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
(4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one
CID 52944457
4,4-Dibenzyl-3,3-difluorooxetan-2-one
CID 10039731
(4R,5R)-4,5-diphenyl-5-(trifluoromethyl)oxolan-2-one
CID 24740266
(4R,5S)-4,5-diphenyl-5-(trifluoromethyl)oxolan-2-one
CID 25207990
(3S,4S)-3-ethyl-3,4-diphenyl-4-(trifluoromethyl)oxetan-2-one
CID 102481789
(3S,4S)-3,4-bis(4-chlorophenyl)-3-ethyl-4-(trifluoromethyl)oxetan-2-one
CID 102481798
5-(2-Fluorophenyl)-3-(1-phenylallyl)-3-trifluoromethyl-3h-furan-2-one
CID 129709158

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one?
The IUPAC name of (3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one (CID 139093097) is (3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one.
What is the SMILES notation for (3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one?
The canonical SMILES for (3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one is O=C1O[C@](c2ccccc2)(C(F)(F)F)[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one?
The InChIKey is SWBKPFKPQXXXMR-GMZAYQHBSA-N. The full InChI is InChI=1S/C18H13F3O2/c19-18(20,21)17(14-9-5-2-6-10-14)15(16(22)23-17)12-11-13-7-3-1-4-8-13/h1-12,15H/b12-11+/t15-,17+/m1/s1.
What are the key properties of (3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one?
(3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one has a molecular weight of 318.29 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-3-[(E)-2-phenylethenyl]-4-(trifluoromethyl)oxetan-2-one is sourced from PubChem (CID 139093097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).