(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one

C30H26FNO3 — CID 141160315

IUPAC(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccccc3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26FNO3/c31-23-14-11-21(12-15-23)27(33)18-17-26-29(32(30(26)35)24-9-5-2-6-10-24)25-16-13-22(19-28(25)34)20-7-3-1-4-8-20/h1-16,19,26-27,29,33-34H,17-18H2/t26-,27+,29-/m1/s1
InChIKeyIAVLWOVZVVBVRL-IUAQSZDVSA-N
MW467.54 g/mol
LogP6.42
Rot. Bonds7

About (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one (PubChem CID 141160315) has the molecular formula C30H26FNO3 and a molecular weight of 467.54 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
PubChem CID141160315
Molecular FormulaC30H26FNO3
Molecular Weight467.54 g/mol
Exact Mass467.19
IUPAC Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccccc3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26FNO3/c31-23-14-11-21(12-15-23)27(33)18-17-26-29(32(30(26)35)24-9-5-2-6-10-24)25-16-13-22(19-28(25)34)20-7-3-1-4-8-20/h1-16,19,26-27,29,33-34H,17-18H2/t26-,27+,29-/m1/s1
InChIKeyIAVLWOVZVVBVRL-IUAQSZDVSA-N
XLogP6.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
CID 72783345
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 69257560
3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate
CID 59643948
4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
CID 91236503
(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[3-[(1S,2R,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexyl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one
CID 11285199
4-[3-hydroxy-4-[(2S,3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]benzenesulfonic acid
CID 87862266
(3R,4S)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 69117609
[2-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
CID 69257767
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylphenyl)azetidin-2-one
CID 59643937
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 11983593
(3R,4S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59776309
(3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 69125274

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one (CID 141160315) is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccccc3)cc2O)N1c1ccccc1.
What is the InChIKey of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one?
The InChIKey is IAVLWOVZVVBVRL-IUAQSZDVSA-N. The full InChI is InChI=1S/C30H26FNO3/c31-23-14-11-21(12-15-23)27(33)18-17-26-29(32(30(26)35)24-9-5-2-6-10-24)25-16-13-22(19-28(25)34)20-7-3-1-4-8-20/h1-16,19,26-27,29,33-34H,17-18H2/t26-,27+,29-/m1/s1.
What are the key properties of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one?
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one has a molecular weight of 467.54 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one is sourced from PubChem (CID 141160315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).