4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one

C24H22FNO4 — CID 46911665

IUPAC4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
SMILESCOc1cc(-n2ccc(C#Cc3ccc(F)cc3)cc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H22FNO4/c1-24(2,28)16-30-21-11-10-20(15-22(21)29-3)26-13-12-18(14-23(26)27)5-4-17-6-8-19(25)9-7-17/h6-15,28H,16H2,1-3H3
InChIKeyGWBYPTNFCRJZFG-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.53
Rot. Bonds5

About 4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one

4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one (PubChem CID 46911665) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
PubChem CID46911665
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
SMILESCOc1cc(-n2ccc(C#Cc3ccc(F)cc3)cc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C24H22FNO4/c1-24(2,28)16-30-21-11-10-20(15-22(21)29-3)26-13-12-18(14-23(26)27)5-4-17-6-8-19(25)9-7-17/h6-15,28H,16H2,1-3H3
InChIKeyGWBYPTNFCRJZFG-UHFFFAOYSA-N
XLogP3.53
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one?
The IUPAC name of 4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one (CID 46911665) is 4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one is COc1cc(-n2ccc(C#Cc3ccc(F)cc3)cc2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one?
The InChIKey is GWBYPTNFCRJZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-24(2,28)16-30-21-11-10-20(15-22(21)29-3)26-13-12-18(14-23(26)27)5-4-17-6-8-19(25)9-7-17/h6-15,28H,16H2,1-3H3.
What are the key properties of 4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one?
4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one has a molecular weight of 407.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one is sourced from PubChem (CID 46911665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).