2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde

C22H17FN2O3 — CID 118169533

IUPAC2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde
SMILESO=Cc1ccccc1N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C22H17FN2O3/c23-16-7-9-17(10-8-16)25-21(14-5-11-18(27)12-6-14)20(22(25)28)24-19-4-2-1-3-15(19)13-26/h1-13,20-21,24,27H/t20-,21-/m1/s1
InChIKeyTUIFUFNLVXULCP-NHCUHLMSSA-N
MW376.39 g/mol
LogP3.91
Rot. Bonds5

About 2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde

2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde (PubChem CID 118169533) has the molecular formula C22H17FN2O3 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde.

Molecular Properties

Compound Name2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde
PubChem CID118169533
Molecular FormulaC22H17FN2O3
Molecular Weight376.39 g/mol
Exact Mass376.12
IUPAC Name2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde
SMILESO=Cc1ccccc1N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C22H17FN2O3/c23-16-7-9-17(10-8-16)25-21(14-5-11-18(27)12-6-14)20(22(25)28)24-19-4-2-1-3-15(19)13-26/h1-13,20-21,24,27H/t20-,21-/m1/s1
InChIKeyTUIFUFNLVXULCP-NHCUHLMSSA-N
XLogP3.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202
1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 75582712
(4R,5S)-N-benzyl-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69188987
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-oxo-2-thiophen-3-ylethyl)sulfanylazetidin-2-one
CID 18926274
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 125281874
5-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 78213579
(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 134694353
(3R,4S)-3-amino-1-(4-fluorophenyl)-4-phenylazetidin-2-one
CID 124503328
(3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 54156639
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 71316703
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 11101767
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)sulfanylazetidin-2-one
CID 18926273

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde?
The IUPAC name of 2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde (CID 118169533) is 2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde.
What is the SMILES notation for 2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde?
The canonical SMILES for 2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde is O=Cc1ccccc1N[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of 2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde?
The InChIKey is TUIFUFNLVXULCP-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H17FN2O3/c23-16-7-9-17(10-8-16)25-21(14-5-11-18(27)12-6-14)20(22(25)28)24-19-4-2-1-3-15(19)13-26/h1-13,20-21,24,27H/t20-,21-/m1/s1.
What are the key properties of 2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde?
2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde has a molecular weight of 376.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]amino]benzaldehyde is sourced from PubChem (CID 118169533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).