cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol

C23H19F3O2S — CID 168911503

About cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol

cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol (PubChem CID 168911503) has the molecular formula C23H19F3O2S and a molecular weight of 416.46 g/mol. Its IUPAC name is cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol.

Molecular Properties

• Compound Name: cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol
• PubChem CID: 168911503
• Molecular Formula: C23H19F3O2S
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.11
• IUPAC Name: cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol
• SMILES: CC1CCc2c(cc(F)c(-c3c(C(O)=C4CCC4)sc4cc(F)ccc34)c2F)O1
• InChI: InChI=1S/C23H19F3O2S/c1-11-5-7-14-17(28-11)10-16(25)20(21(14)26)19-15-8-6-13(24)9-18(15)29-23(19)22(27)12-3-2-4-12/h6,8-11,27H,2-5,7H2,1H3
• InChIKey: XASTVGJEGMUWIF-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol?

The IUPAC name of cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol (CID 168911503) is cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol.

What is the SMILES notation for cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol?

The canonical SMILES for cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol is CC1CCc2c(cc(F)c(-c3c(C(O)=C4CCC4)sc4cc(F)ccc34)c2F)O1.

What is the InChIKey of cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol?

The InChIKey is XASTVGJEGMUWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O2S/c1-11-5-7-14-17(28-11)10-16(25)20(21(14)26)19-15-8-6-13(24)9-18(15)29-23(19)22(27)12-3-2-4-12/h6,8-11,27H,2-5,7H2,1H3.

What are the key properties of cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol?

cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol has a molecular weight of 416.46 g/mol, XLogP of 7.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutylidene-[3-(5,7-difluoro-2-methyl-3,4-dihydro-2H-chromen-6-yl)-6-fluoro-1-benzothiophen-2-yl]methanol is sourced from PubChem (CID 168911503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).