8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one

C28H32F2N2O5SSi — CID 174242436

About 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one

8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one (PubChem CID 174242436) has the molecular formula C28H32F2N2O5SSi and a molecular weight of 574.72 g/mol. Its IUPAC name is 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one.

Molecular Properties

• Compound Name: 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one
• PubChem CID: 174242436
• Molecular Formula: C28H32F2N2O5SSi
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.18
• IUPAC Name: 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one
• SMILES: COCC1(Oc2ccccc2)CC(F)(F)Cc2c1oc(=O)c1sc(-c3cnn(COCC[Si](C)(C)C)c3)cc21
• InChI: InChI=1S/C28H32F2N2O5SSi/c1-34-17-27(37-20-8-6-5-7-9-20)16-28(29,30)13-22-21-12-23(38-24(21)26(33)36-25(22)27)19-14-31-32(15-19)18-35-10-11-39(2,3)4/h5-9,12,14-15H,10-11,13,16-18H2,1-4H3
• InChIKey: UEJAFYYRCPRYAE-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 75.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one?

The IUPAC name of 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one (CID 174242436) is 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one.

What is the SMILES notation for 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one?

The canonical SMILES for 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one is COCC1(Oc2ccccc2)CC(F)(F)Cc2c1oc(=O)c1sc(-c3cnn(COCC[Si](C)(C)C)c3)cc21.

What is the InChIKey of 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one?

The InChIKey is UEJAFYYRCPRYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O5SSi/c1-34-17-27(37-20-8-6-5-7-9-20)16-28(29,30)13-22-21-12-23(38-24(21)26(33)36-25(22)27)19-14-31-32(15-19)18-35-10-11-39(2,3)4/h5-9,12,14-15H,10-11,13,16-18H2,1-4H3.

What are the key properties of 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one?

8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one has a molecular weight of 574.72 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8-difluoro-6-(methoxymethyl)-6-phenoxy-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-7,9-dihydrothieno[2,3-c]chromen-4-one is sourced from PubChem (CID 174242436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).