[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate

C36H30F4INO6S — CID 59842184

IUPAC[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@@H]1c1ccc(C/C=C/c2ccccc2I)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H30F4INO6S/c1-23(43)47-33(26-13-15-28(37)16-14-26)22-21-31-34(27-11-9-24(10-12-27)5-4-7-25-6-2-3-8-32(25)41)42(35(31)44)29-17-19-30(20-18-29)48-49(45,46)36(38,39)40/h2-4,6-20,31,33-34H,5,21-22H2,1H3/b7-4+/t31-,33+,34-/m1/s1
InChIKeyLMJDFBZMBBLTLZ-ZVRJMDLYSA-N
MW807.60 g/mol
LogP8.70
Rot. Bonds12

About [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate

[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate (PubChem CID 59842184) has the molecular formula C36H30F4INO6S and a molecular weight of 807.60 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
PubChem CID59842184
Molecular FormulaC36H30F4INO6S
Molecular Weight807.60 g/mol
Exact Mass807.08
IUPAC Name[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@@H]1c1ccc(C/C=C/c2ccccc2I)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H30F4INO6S/c1-23(43)47-33(26-13-15-28(37)16-14-26)22-21-31-34(27-11-9-24(10-12-27)5-4-7-25-6-2-3-8-32(25)41)42(35(31)44)29-17-19-30(20-18-29)48-49(45,46)36(38,39)40/h2-4,6-20,31,33-34H,5,21-22H2,1H3/b7-4+/t31-,33+,34-/m1/s1
InChIKeyLMJDFBZMBBLTLZ-ZVRJMDLYSA-N
XLogP8.70
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.60
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate (CID 59842184) is [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate is CC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@@H]1c1ccc(C/C=C/c2ccccc2I)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
The InChIKey is LMJDFBZMBBLTLZ-ZVRJMDLYSA-N. The full InChI is InChI=1S/C36H30F4INO6S/c1-23(43)47-33(26-13-15-28(37)16-14-26)22-21-31-34(27-11-9-24(10-12-27)5-4-7-25-6-2-3-8-32(25)41)42(35(31)44)29-17-19-30(20-18-29)48-49(45,46)36(38,39)40/h2-4,6-20,31,33-34H,5,21-22H2,1H3/b7-4+/t31-,33+,34-/m1/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate?
[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate has a molecular weight of 807.60 g/mol, XLogP of 8.70, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate is sourced from PubChem (CID 59842184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).