(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C22H17ClFNO4 — CID 24946372

IUPAC(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)[C@H](c2cccc(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClFNO4/c23-15-4-8-18(9-5-15)28-19-10-6-17(7-11-19)25-21(20(13-26)29-22(25)27)14-2-1-3-16(24)12-14/h1-12,20-21,26H,13H2/t20-,21-/m0/s1
InChIKeyLUFMDLWSFRPWRX-SFTDATJTSA-N
MW413.83 g/mol
LogP5.33
Rot. Bonds5

About (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one

(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 24946372) has the molecular formula C22H17ClFNO4 and a molecular weight of 413.83 g/mol. Its IUPAC name is (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID24946372
Molecular FormulaC22H17ClFNO4
Molecular Weight413.83 g/mol
Exact Mass413.08
IUPAC Name(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)[C@H](c2cccc(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClFNO4/c23-15-4-8-18(9-5-15)28-19-10-6-17(7-11-19)25-21(20(13-26)29-22(25)27)14-2-1-3-16(24)12-14/h1-12,20-21,26H,13H2/t20-,21-/m0/s1
InChIKeyLUFMDLWSFRPWRX-SFTDATJTSA-N
XLogP5.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.83
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 24946372) is (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](CO)[C@H](c2cccc(F)c2)N1c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is LUFMDLWSFRPWRX-SFTDATJTSA-N. The full InChI is InChI=1S/C22H17ClFNO4/c23-15-4-8-18(9-5-15)28-19-10-6-17(7-11-19)25-21(20(13-26)29-22(25)27)14-2-1-3-16(24)12-14/h1-12,20-21,26H,13H2/t20-,21-/m0/s1.
What are the key properties of (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
(4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 413.83 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 24946372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).