(4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one

C23H25NO2 — CID 102598648

IUPAC(4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCCCCCCC#CN1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H25NO2/c1-2-3-4-5-6-13-18-24-21(19-14-9-7-10-15-19)22(26-23(24)25)20-16-11-8-12-17-20/h7-12,14-17,21-22H,2-6H2,1H3/t21-,22+/m1/s1
InChIKeyMCPIIMNZXRKFGW-YADHBBJMSA-N
MW347.46 g/mol
LogP5.85
Rot. Bonds6

About (4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one

(4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one (PubChem CID 102598648) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one
PubChem CID102598648
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name(4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one
SMILESCCCCCCC#CN1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H25NO2/c1-2-3-4-5-6-13-18-24-21(19-14-9-7-10-15-19)22(26-23(24)25)20-16-11-8-12-17-20/h7-12,14-17,21-22H,2-6H2,1H3/t21-,22+/m1/s1
InChIKeyMCPIIMNZXRKFGW-YADHBBJMSA-N
XLogP5.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one (CID 102598648) is (4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one is CCCCCCC#CN1C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one?
The InChIKey is MCPIIMNZXRKFGW-YADHBBJMSA-N. The full InChI is InChI=1S/C23H25NO2/c1-2-3-4-5-6-13-18-24-21(19-14-9-7-10-15-19)22(26-23(24)25)20-16-11-8-12-17-20/h7-12,14-17,21-22H,2-6H2,1H3/t21-,22+/m1/s1.
What are the key properties of (4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one has a molecular weight of 347.46 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-oct-1-ynyl-4,5-diphenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102598648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).