4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one

C25H30FNO4SSi — CID 58580200

IUPAC4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one
SMILESCOc1cc(-n2ccc(CSc3ccc(F)cc3)cc2=O)ccc1OCOCC[Si](C)(C)C
InChIInChI=1S/C25H30FNO4SSi/c1-29-24-16-21(7-10-23(24)31-18-30-13-14-33(2,3)4)27-12-11-19(15-25(27)28)17-32-22-8-5-20(26)6-9-22/h5-12,15-16H,13-14,17-18H2,1-4H3
InChIKeySPMWFDDJYJPXAE-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.97
Rot. Bonds11

About 4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one

4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one (PubChem CID 58580200) has the molecular formula C25H30FNO4SSi and a molecular weight of 487.67 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one
PubChem CID58580200
Molecular FormulaC25H30FNO4SSi
Molecular Weight487.67 g/mol
Exact Mass487.16
IUPAC Name4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one
SMILESCOc1cc(-n2ccc(CSc3ccc(F)cc3)cc2=O)ccc1OCOCC[Si](C)(C)C
InChIInChI=1S/C25H30FNO4SSi/c1-29-24-16-21(7-10-23(24)31-18-30-13-14-33(2,3)4)27-12-11-19(15-25(27)28)17-32-22-8-5-20(26)6-9-22/h5-12,15-16H,13-14,17-18H2,1-4H3
InChIKeySPMWFDDJYJPXAE-UHFFFAOYSA-N
XLogP5.97
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one?
The IUPAC name of 4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one (CID 58580200) is 4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one?
The canonical SMILES for 4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one is COc1cc(-n2ccc(CSc3ccc(F)cc3)cc2=O)ccc1OCOCC[Si](C)(C)C.
What is the InChIKey of 4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one?
The InChIKey is SPMWFDDJYJPXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO4SSi/c1-29-24-16-21(7-10-23(24)31-18-30-13-14-33(2,3)4)27-12-11-19(15-25(27)28)17-32-22-8-5-20(26)6-9-22/h5-12,15-16H,13-14,17-18H2,1-4H3.
What are the key properties of 4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one?
4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one has a molecular weight of 487.67 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfanylmethyl]-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one is sourced from PubChem (CID 58580200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).