4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one

C19H18N2O2 — CID 53493359

IUPAC4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC1N(c2ccc(C#Cc3ccccc3)cn2)C(=O)OC1(C)C
InChIInChI=1S/C19H18N2O2/c1-14-19(2,3)23-18(22)21(14)17-12-11-16(13-20-17)10-9-15-7-5-4-6-8-15/h4-8,11-14H,1-3H3
InChIKeyQTYZHBVNSBXENQ-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.61
Rot. Bonds1

About 4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one

4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 53493359) has the molecular formula C19H18N2O2 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID53493359
Molecular FormulaC19H18N2O2
Molecular Weight306.36 g/mol
Exact Mass306.14
IUPAC Name4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC1N(c2ccc(C#Cc3ccccc3)cn2)C(=O)OC1(C)C
InChIInChI=1S/C19H18N2O2/c1-14-19(2,3)23-18(22)21(14)17-12-11-16(13-20-17)10-9-15-7-5-4-6-8-15/h4-8,11-14H,1-3H3
InChIKeyQTYZHBVNSBXENQ-UHFFFAOYSA-N
XLogP3.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one (CID 53493359) is 4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one is CC1N(c2ccc(C#Cc3ccccc3)cn2)C(=O)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is QTYZHBVNSBXENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-14-19(2,3)23-18(22)21(14)17-12-11-16(13-20-17)10-9-15-7-5-4-6-8-15/h4-8,11-14H,1-3H3.
What are the key properties of 4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one?
4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 306.36 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 53493359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).