4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one

C24H21F2NO3 — CID 46911706

IUPAC4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one
SMILESCc1cc(-n2ccc(C#Cc3ccc(F)c(F)c3)cc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H21F2NO3/c1-16-12-19(7-9-22(16)30-15-24(2,3)29)27-11-10-18(14-23(27)28)5-4-17-6-8-20(25)21(26)13-17/h6-14,29H,15H2,1-3H3
InChIKeyWLEPRWRJSDRXGE-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.97
Rot. Bonds4

About 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one

4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one (PubChem CID 46911706) has the molecular formula C24H21F2NO3 and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one
PubChem CID46911706
Molecular FormulaC24H21F2NO3
Molecular Weight409.43 g/mol
Exact Mass409.15
IUPAC Name4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one
SMILESCc1cc(-n2ccc(C#Cc3ccc(F)c(F)c3)cc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H21F2NO3/c1-16-12-19(7-9-22(16)30-15-24(2,3)29)27-11-10-18(14-23(27)28)5-4-17-6-8-20(25)21(26)13-17/h6-14,29H,15H2,1-3H3
InChIKeyWLEPRWRJSDRXGE-UHFFFAOYSA-N
XLogP3.97
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one?
The IUPAC name of 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one (CID 46911706) is 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one is Cc1cc(-n2ccc(C#Cc3ccc(F)c(F)c3)cc2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one?
The InChIKey is WLEPRWRJSDRXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO3/c1-16-12-19(7-9-22(16)30-15-24(2,3)29)27-11-10-18(14-23(27)28)5-4-17-6-8-20(25)21(26)13-17/h6-14,29H,15H2,1-3H3.
What are the key properties of 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one?
4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one has a molecular weight of 409.43 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one is sourced from PubChem (CID 46911706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).