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

C25H21NO2 — CID 69282051

IUPAC(4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1ccc([C@@H]2OC(=O)N[C@H]2c2cccc(C#Cc3ccccc3)c2)cc1C
InChIInChI=1S/C25H21NO2/c1-17-11-14-22(15-18(17)2)24-23(26-25(27)28-24)21-10-6-9-20(16-21)13-12-19-7-4-3-5-8-19/h3-11,14-16,23-24H,1-2H3,(H,26,27)/t23-,24-/m0/s1
InChIKeySODCPOYOEMBPAD-ZEQRLZLVSA-N
MW367.45 g/mol
LogP5.23
Rot. Bonds2

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

(4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 69282051) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID69282051
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Name(4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1ccc([C@@H]2OC(=O)N[C@H]2c2cccc(C#Cc3ccccc3)c2)cc1C
InChIInChI=1S/C25H21NO2/c1-17-11-14-22(15-18(17)2)24-23(26-25(27)28-24)21-10-6-9-20(16-21)13-12-19-7-4-3-5-8-19/h3-11,14-16,23-24H,1-2H3,(H,26,27)/t23-,24-/m0/s1
InChIKeySODCPOYOEMBPAD-ZEQRLZLVSA-N
XLogP5.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one (CID 69282051) is (4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one is Cc1ccc([C@@H]2OC(=O)N[C@H]2c2cccc(C#Cc3ccccc3)c2)cc1C.
What is the InChIKey of (4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is SODCPOYOEMBPAD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H21NO2/c1-17-11-14-22(15-18(17)2)24-23(26-25(27)28-24)21-10-6-9-20(16-21)13-12-19-7-4-3-5-8-19/h3-11,14-16,23-24H,1-2H3,(H,26,27)/t23-,24-/m0/s1.
What are the key properties of (4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 367.45 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 69282051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).