1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one

C25H21F2NO2 — CID 69281224

IUPAC1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one
SMILESC=C1[C@@H](CCC(=O)c2ccc(F)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C25H21F2NO2/c1-16-23(14-15-24(30)17-2-6-19(26)7-3-17)25(18-4-12-22(29)13-5-18)28(16)21-10-8-20(27)9-11-21/h2-13,23,25,29H,1,14-15H2/t23-,25+/m1/s1
InChIKeyILYTUJAGWBAPSX-NOZRDPDXSA-N
MW405.44 g/mol
LogP6.02
Rot. Bonds6

About 1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one

1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one (PubChem CID 69281224) has the molecular formula C25H21F2NO2 and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one
PubChem CID69281224
Molecular FormulaC25H21F2NO2
Molecular Weight405.44 g/mol
Exact Mass405.15
IUPAC Name1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one
SMILESC=C1[C@@H](CCC(=O)c2ccc(F)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C25H21F2NO2/c1-16-23(14-15-24(30)17-2-6-19(26)7-3-17)25(18-4-12-22(29)13-5-18)28(16)21-10-8-20(27)9-11-21/h2-13,23,25,29H,1,14-15H2/t23-,25+/m1/s1
InChIKeyILYTUJAGWBAPSX-NOZRDPDXSA-N
XLogP6.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one (CID 69281224) is 1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one is C=C1[C@@H](CCC(=O)c2ccc(F)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one?
The InChIKey is ILYTUJAGWBAPSX-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H21F2NO2/c1-16-23(14-15-24(30)17-2-6-19(26)7-3-17)25(18-4-12-22(29)13-5-18)28(16)21-10-8-20(27)9-11-21/h2-13,23,25,29H,1,14-15H2/t23-,25+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one?
1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one has a molecular weight of 405.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one is sourced from PubChem (CID 69281224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).