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

C24H22FNO3 — CID 58827445

IUPAC(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccccc1
InChIInChI=1S/C24H22FNO3/c25-18-10-6-16(7-11-18)22(28)15-14-21-23(17-8-12-20(27)13-9-17)26(24(21)29)19-4-2-1-3-5-19/h1-13,21-23,27-28H,14-15H2/t21-,22+,23-/m1/s1
InChIKeyYWZUFJFIXFJKBD-XPWALMASSA-N
MW391.44 g/mol
LogP4.75
Rot. Bonds6

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

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one (PubChem CID 58827445) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one
PubChem CID58827445
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccccc1
InChIInChI=1S/C24H22FNO3/c25-18-10-6-16(7-11-18)22(28)15-14-21-23(17-8-12-20(27)13-9-17)26(24(21)29)19-4-2-1-3-5-19/h1-13,21-23,27-28H,14-15H2/t21-,22+,23-/m1/s1
InChIKeyYWZUFJFIXFJKBD-XPWALMASSA-N
XLogP4.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one (CID 58827445) is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccccc1.
What is the InChIKey of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one?
The InChIKey is YWZUFJFIXFJKBD-XPWALMASSA-N. The full InChI is InChI=1S/C24H22FNO3/c25-18-10-6-16(7-11-18)22(28)15-14-21-23(17-8-12-20(27)13-9-17)26(24(21)29)19-4-2-1-3-5-19/h1-13,21-23,27-28H,14-15H2/t21-,22+,23-/m1/s1.
What are the key properties of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one?
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-phenylazetidin-2-one has a molecular weight of 391.44 g/mol, XLogP of 4.75, 6 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-(4-hydroxyphenyl)-1-phenylazetidin-2-one is sourced from PubChem (CID 58827445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).