(4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one

C23H19F2NO5 — CID 69171046

IUPAC(4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](c2ccc(O)cc2)[C@@H]([C@@H](O)COc2ccc(F)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C23H19F2NO5/c24-15-3-7-17(8-4-15)26-21(20(28)13-30-19-11-5-16(25)6-12-19)22(31-23(26)29)14-1-9-18(27)10-2-14/h1-12,20-22,27-28H,13H2/t20-,21+,22-/m0/s1
InChIKeyGUHIVCIPILQGMH-BDTNDASRSA-N
MW427.40 g/mol
LogP4.18
Rot. Bonds6

About (4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one

(4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one (PubChem CID 69171046) has the molecular formula C23H19F2NO5 and a molecular weight of 427.40 g/mol. Its IUPAC name is (4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
PubChem CID69171046
Molecular FormulaC23H19F2NO5
Molecular Weight427.40 g/mol
Exact Mass427.12
IUPAC Name(4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](c2ccc(O)cc2)[C@@H]([C@@H](O)COc2ccc(F)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C23H19F2NO5/c24-15-3-7-17(8-4-15)26-21(20(28)13-30-19-11-5-16(25)6-12-19)22(31-23(26)29)14-1-9-18(27)10-2-14/h1-12,20-22,27-28H,13H2/t20-,21+,22-/m0/s1
InChIKeyGUHIVCIPILQGMH-BDTNDASRSA-N
XLogP4.18
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one (CID 69171046) is (4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](c2ccc(O)cc2)[C@@H]([C@@H](O)COc2ccc(F)cc2)N1c1ccc(F)cc1.
What is the InChIKey of (4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one?
The InChIKey is GUHIVCIPILQGMH-BDTNDASRSA-N. The full InChI is InChI=1S/C23H19F2NO5/c24-15-3-7-17(8-4-15)26-21(20(28)13-30-19-11-5-16(25)6-12-19)22(31-23(26)29)14-1-9-18(27)10-2-14/h1-12,20-22,27-28H,13H2/t20-,21+,22-/m0/s1.
What are the key properties of (4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one?
(4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one has a molecular weight of 427.40 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(1R)-2-(4-fluorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-5-(4-hydroxyphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 69171046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).