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

C37H32FNO4 — CID 11983593

IUPAC(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2OCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C37H32FNO4/c38-29-17-14-26(15-18-29)34(41)21-20-33-36(39(37(33)42)30-11-5-2-6-12-30)32-19-16-28(27-10-7-13-31(40)22-27)23-35(32)43-24-25-8-3-1-4-9-25/h1-19,22-23,33-34,36,40-41H,20-21,24H2/t33-,34+,36-/m1/s1
InChIKeyFXWPPSNVBBKTLX-SHXLRKJTSA-N
MW573.66 g/mol
LogP8.00
Rot. Bonds10

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

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one (PubChem CID 11983593) has the molecular formula C37H32FNO4 and a molecular weight of 573.66 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
PubChem CID11983593
Molecular FormulaC37H32FNO4
Molecular Weight573.66 g/mol
Exact Mass573.23
IUPAC Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2OCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C37H32FNO4/c38-29-17-14-26(15-18-29)34(41)21-20-33-36(39(37(33)42)30-11-5-2-6-12-30)32-19-16-28(27-10-7-13-31(40)22-27)23-35(32)43-24-25-8-3-1-4-9-25/h1-19,22-23,33-34,36,40-41H,20-21,24H2/t33-,34+,36-/m1/s1
InChIKeyFXWPPSNVBBKTLX-SHXLRKJTSA-N
XLogP8.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid
CID 69188276
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
CID 141160315
(3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
CID 143339454
(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one
CID 59782005
(3S,4S,6S)-6-[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71068086
(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 71034071
[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
[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] [(3R,4R,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
CID 11686317
[2-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenyl] (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methanesulfonate
CID 11571256
1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 58827441
3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate
CID 59643948

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one (CID 11983593) is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2OCc2ccccc2)N1c1ccccc1.
What is the InChIKey of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?
The InChIKey is FXWPPSNVBBKTLX-SHXLRKJTSA-N. The full InChI is InChI=1S/C37H32FNO4/c38-29-17-14-26(15-18-29)34(41)21-20-33-36(39(37(33)42)30-11-5-2-6-12-30)32-19-16-28(27-10-7-13-31(40)22-27)23-35(32)43-24-25-8-3-1-4-9-25/h1-19,22-23,33-34,36,40-41H,20-21,24H2/t33-,34+,36-/m1/s1.
What are the key properties of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one?
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one has a molecular weight of 573.66 g/mol, XLogP of 8.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 11983593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).