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

C30H26FNO4 — CID 11488566

IUPAC(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26FNO4/c31-22-12-9-19(10-13-22)27(34)16-15-26-29(32(30(26)36)23-6-2-1-3-7-23)25-14-11-21(18-28(25)35)20-5-4-8-24(33)17-20/h1-14,17-18,26-27,29,33-35H,15-16H2/t26-,27+,29-/m1/s1
InChIKeyIPRFMZNOGZWMGY-IUAQSZDVSA-N
MW483.54 g/mol
LogP6.12
Rot. Bonds7

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

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (PubChem CID 11488566) has the molecular formula C30H26FNO4 and a molecular weight of 483.54 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
PubChem CID11488566
Molecular FormulaC30H26FNO4
Molecular Weight483.54 g/mol
Exact Mass483.18
IUPAC Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26FNO4/c31-22-12-9-19(10-13-22)27(34)16-15-26-29(32(30(26)36)23-6-2-1-3-7-23)25-14-11-21(18-28(25)35)20-5-4-8-24(33)17-20/h1-14,17-18,26-27,29,33-35H,15-16H2/t26-,27+,29-/m1/s1
InChIKeyIPRFMZNOGZWMGY-IUAQSZDVSA-N
XLogP6.12
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(3S,4R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 44450418
trans-1-(4-Fluorophenyl)-3-(3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)azetidin-2-one
CID 6710700
Hyzetimibe
CID 50923862
(3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one
CID 118724549
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-iodophenyl)azetidin-2-one
CID 10098065
3-Dehydroxy Ezetimibe
CID 10408252
(3R,4S)-1-(4-Fluorophenyl)-3-((3R)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-2-azetidinone
CID 10573550
(3R,4S)-4-(4-(Benzyloxy)phenyl)-1-(4-fluorophenyl)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)azetidin-2-one
CID 10577302
3'-Anhydro Ezetimibe
CID 10644168
(3R,4S)-3-[(3S)-3-(4-Fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one
CID 58827445

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (CID 11488566) is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(O)c3)cc2O)N1c1ccccc1.
What is the InChIKey of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The InChIKey is IPRFMZNOGZWMGY-IUAQSZDVSA-N. The full InChI is InChI=1S/C30H26FNO4/c31-22-12-9-19(10-13-22)27(34)16-15-26-29(32(30(26)36)23-6-2-1-3-7-23)25-14-11-21(18-28(25)35)20-5-4-8-24(33)17-20/h1-14,17-18,26-27,29,33-35H,15-16H2/t26-,27+,29-/m1/s1.
What are the key properties of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one has a molecular weight of 483.54 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 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-[2-hydroxy-4-(3-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 11488566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).