(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one

C25H21F2NO3 — CID 50923862

IUPAC(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one
SMILESO=C1[C@H](C/C=C(\CO)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C25H21F2NO3/c26-19-6-1-16(2-7-19)18(15-29)5-14-23-24(17-3-12-22(30)13-4-17)28(25(23)31)21-10-8-20(27)9-11-21/h1-13,23-24,29-30H,14-15H2/b18-5+/t23-,24-/m1/s1
InChIKeyHEHHPZYUXSFAPV-SMOXZEHUSA-N
MW421.44 g/mol
LogP4.84
Rot. Bonds6

About (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one

(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one (PubChem CID 50923862) has the molecular formula C25H21F2NO3 and a molecular weight of 421.44 g/mol. Its IUPAC name is (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one
PubChem CID50923862
Molecular FormulaC25H21F2NO3
Molecular Weight421.44 g/mol
Exact Mass421.15
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one
SMILESO=C1[C@H](C/C=C(\CO)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C25H21F2NO3/c26-19-6-1-16(2-7-19)18(15-29)5-14-23-24(17-3-12-22(30)13-4-17)28(25(23)31)21-10-8-20(27)9-11-21/h1-13,23-24,29-30H,14-15H2/b18-5+/t23-,24-/m1/s1
InChIKeyHEHHPZYUXSFAPV-SMOXZEHUSA-N
XLogP4.84
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ezetimibe
CID 150311
1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
CID 4979942
Vytorin
CID 9832423
Ezetimibe ketone
CID 9801494
(3S,4R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 44450418
4-(2-Hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one
CID 4541860
trans-1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
CID 6710700
Sch 48461
CID 132832
S-[1-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]-3-phenylpropyl] ethanethioate
CID 44450408
(3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one
CID 118724548
(3S,4R)-1,4-bis(4-hydroxyphenyl)-3-naphthalen-2-ylazetidin-2-one
CID 118724551
(4S)-1,4-bis(4-hydroxyphenyl)-3,3-diphenylazetidin-2-one
CID 118724552

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one (CID 50923862) is (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one is O=C1[C@H](C/C=C(\CO)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one?
The InChIKey is HEHHPZYUXSFAPV-SMOXZEHUSA-N. The full InChI is InChI=1S/C25H21F2NO3/c26-19-6-1-16(2-7-19)18(15-29)5-14-23-24(17-3-12-22(30)13-4-17)28(25(23)31)21-10-8-20(27)9-11-21/h1-13,23-24,29-30H,14-15H2/b18-5+/t23-,24-/m1/s1.
What are the key properties of (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one?
(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one has a molecular weight of 421.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-hydroxyphenyl)azetidin-2-one is sourced from PubChem (CID 50923862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).