(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one

C25H17N3O3 — CID 69282107

IUPAC(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2nc(-c3ccccc3)no2)O1
InChIInChI=1S/C25H17N3O3/c29-25-26-21(20-13-7-10-18(16-20)15-14-17-8-3-1-4-9-17)22(30-25)24-27-23(28-31-24)19-11-5-2-6-12-19/h1-13,16,21-22H,(H,26,29)/t21-,22+/m1/s1
InChIKeyYQDAAAUKIBQSJP-YADHBBJMSA-N
MW407.43 g/mol
LogP4.66
Rot. Bonds3

About (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one

(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one (PubChem CID 69282107) has the molecular formula C25H17N3O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
PubChem CID69282107
Molecular FormulaC25H17N3O3
Molecular Weight407.43 g/mol
Exact Mass407.13
IUPAC Name(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2nc(-c3ccccc3)no2)O1
InChIInChI=1S/C25H17N3O3/c29-25-26-21(20-13-7-10-18(16-20)15-14-17-8-3-1-4-9-17)22(30-25)24-27-23(28-31-24)19-11-5-2-6-12-19/h1-13,16,21-22H,(H,26,29)/t21-,22+/m1/s1
InChIKeyYQDAAAUKIBQSJP-YADHBBJMSA-N
XLogP4.66
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one (CID 69282107) is (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one is O=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2nc(-c3ccccc3)no2)O1.
What is the InChIKey of (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
The InChIKey is YQDAAAUKIBQSJP-YADHBBJMSA-N. The full InChI is InChI=1S/C25H17N3O3/c29-25-26-21(20-13-7-10-18(16-20)15-14-17-8-3-1-4-9-17)22(30-25)24-27-23(28-31-24)19-11-5-2-6-12-19/h1-13,16,21-22H,(H,26,29)/t21-,22+/m1/s1.
What are the key properties of (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one has a molecular weight of 407.43 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 69282107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).