1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one

C24H26FNO6 — CID 139993050

IUPAC1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one
SMILESC=CC(c1ccc(C2CN(c3ccc(F)cc3)C2=O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H26FNO6/c1-2-17(23-22(30)21(29)20(28)19(12-27)32-23)13-3-5-14(6-4-13)18-11-26(24(18)31)16-9-7-15(25)8-10-16/h2-10,17-23,27-30H,1,11-12H2/t17?,18?,19-,20-,21+,22-,23+/m1/s1
InChIKeyPKWAHRZCZLOZQF-VUFYAUDZSA-N
MW443.47 g/mol
LogP1.07
Rot. Bonds6

About 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one

1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one (PubChem CID 139993050) has the molecular formula C24H26FNO6 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one
PubChem CID139993050
Molecular FormulaC24H26FNO6
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one
SMILESC=CC(c1ccc(C2CN(c3ccc(F)cc3)C2=O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H26FNO6/c1-2-17(23-22(30)21(29)20(28)19(12-27)32-23)13-3-5-14(6-4-13)18-11-26(24(18)31)16-9-7-15(25)8-10-16/h2-10,17-23,27-30H,1,11-12H2/t17?,18?,19-,20-,21+,22-,23+/m1/s1
InChIKeyPKWAHRZCZLOZQF-VUFYAUDZSA-N
XLogP1.07
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one (CID 139993050) is 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one is C=CC(c1ccc(C2CN(c3ccc(F)cc3)C2=O)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one?
The InChIKey is PKWAHRZCZLOZQF-VUFYAUDZSA-N. The full InChI is InChI=1S/C24H26FNO6/c1-2-17(23-22(30)21(29)20(28)19(12-27)32-23)13-3-5-14(6-4-13)18-11-26(24(18)31)16-9-7-15(25)8-10-16/h2-10,17-23,27-30H,1,11-12H2/t17?,18?,19-,20-,21+,22-,23+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one?
1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one has a molecular weight of 443.47 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one is sourced from PubChem (CID 139993050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).