3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C18H14F2N2O2 — CID 53493485

IUPAC3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)CN(c2ccc(C#Cc3ccc(F)c(F)c3)cn2)C(=O)O1
InChIInChI=1S/C18H14F2N2O2/c1-18(2)11-22(17(23)24-18)16-8-6-13(10-21-16)4-3-12-5-7-14(19)15(20)9-12/h5-10H,11H2,1-2H3
InChIKeyIRJFZMIPPDRKFL-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.49
Rot. Bonds1

About 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one

3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 53493485) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID53493485
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Name3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)CN(c2ccc(C#Cc3ccc(F)c(F)c3)cn2)C(=O)O1
InChIInChI=1S/C18H14F2N2O2/c1-18(2)11-22(17(23)24-18)16-8-6-13(10-21-16)4-3-12-5-7-14(19)15(20)9-12/h5-10H,11H2,1-2H3
InChIKeyIRJFZMIPPDRKFL-UHFFFAOYSA-N
XLogP3.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.49
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 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 53493485) is 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one is CC1(C)CN(c2ccc(C#Cc3ccc(F)c(F)c3)cn2)C(=O)O1.
What is the InChIKey of 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is IRJFZMIPPDRKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c1-18(2)11-22(17(23)24-18)16-8-6-13(10-21-16)4-3-12-5-7-14(19)15(20)9-12/h5-10H,11H2,1-2H3.
What are the key properties of 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 328.32 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3,4-difluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 53493485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).