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

C25H23F2NO2 — CID 58580275

IUPAC4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one
SMILESCc1cc(-n2ccc(C#Cc3ccc(F)c(F)c3)cc2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C25H23F2NO2/c1-17-13-20(8-10-23(17)30-16-25(2,3)4)28-12-11-19(15-24(28)29)6-5-18-7-9-21(26)22(27)14-18/h7-15H,16H2,1-4H3
InChIKeyXHSITCAJWZAWTJ-UHFFFAOYSA-N
MW407.46 g/mol
LogP5.25
Rot. Bonds3

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

4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one (PubChem CID 58580275) has the molecular formula C25H23F2NO2 and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one
PubChem CID58580275
Molecular FormulaC25H23F2NO2
Molecular Weight407.46 g/mol
Exact Mass407.17
IUPAC Name4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one
SMILESCc1cc(-n2ccc(C#Cc3ccc(F)c(F)c3)cc2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C25H23F2NO2/c1-17-13-20(8-10-23(17)30-16-25(2,3)4)28-12-11-19(15-24(28)29)6-5-18-7-9-21(26)22(27)14-18/h7-15H,16H2,1-4H3
InChIKeyXHSITCAJWZAWTJ-UHFFFAOYSA-N
XLogP5.25
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.25
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-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one?
The IUPAC name of 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one (CID 58580275) is 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one is Cc1cc(-n2ccc(C#Cc3ccc(F)c(F)c3)cc2=O)ccc1OCC(C)(C)C.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one?
The InChIKey is XHSITCAJWZAWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO2/c1-17-13-20(8-10-23(17)30-16-25(2,3)4)28-12-11-19(15-24(28)29)6-5-18-7-9-21(26)22(27)14-18/h7-15H,16H2,1-4H3.
What are the key properties of 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one?
4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one has a molecular weight of 407.46 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one is sourced from PubChem (CID 58580275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).