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

C30H26FNO4 — CID 11340662

IUPAC(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
SMILESO=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(O)cc3)c(O)c2)N1c1ccccc1
InChIInChI=1S/C30H26FNO4/c31-22-11-6-20(7-12-22)27(34)17-16-26-29(32(30(26)36)23-4-2-1-3-5-23)21-10-15-25(28(35)18-21)19-8-13-24(33)14-9-19/h1-15,18,26-27,29,33-35H,16-17H2/t26?,27-,29+/m0/s1
InChIKeyXOVOJYVKFGROJE-HUYTWLNPSA-N
MW483.54 g/mol
LogP6.12
Rot. Bonds7

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

(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (PubChem CID 11340662) has the molecular formula C30H26FNO4 and a molecular weight of 483.54 g/mol. Its IUPAC name is (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
PubChem CID11340662
Molecular FormulaC30H26FNO4
Molecular Weight483.54 g/mol
Exact Mass483.18
IUPAC Name(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
SMILESO=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(O)cc3)c(O)c2)N1c1ccccc1
InChIInChI=1S/C30H26FNO4/c31-22-11-6-20(7-12-22)27(34)17-16-26-29(32(30(26)36)23-4-2-1-3-5-23)21-10-15-25(28(35)18-21)19-8-13-24(33)14-9-19/h1-15,18,26-27,29,33-35H,16-17H2/t26?,27-,29+/m0/s1
InChIKeyXOVOJYVKFGROJE-HUYTWLNPSA-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

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Related Compounds

1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202
(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
(3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 54156639
(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-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 69257560
(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
CID 59643957
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
CID 141160315
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 45280415
(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(4-iodophenyl)azetidin-2-one
CID 59264461
sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate
CID 87701287
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(furan-2-yl)phenyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 45280305

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The IUPAC name of (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (CID 11340662) is (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The canonical SMILES for (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is O=C1C(CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(O)cc3)c(O)c2)N1c1ccccc1.
What is the InChIKey of (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The InChIKey is XOVOJYVKFGROJE-HUYTWLNPSA-N. The full InChI is InChI=1S/C30H26FNO4/c31-22-11-6-20(7-12-22)27(34)17-16-26-29(32(30(26)36)23-4-2-1-3-5-23)21-10-15-25(28(35)18-21)19-8-13-24(33)14-9-19/h1-15,18,26-27,29,33-35H,16-17H2/t26?,27-,29+/m0/s1.
What are the key properties of (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
(4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-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 (4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[3-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 11340662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).