6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one

C24H27F2NO3S — CID 142380319

About 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one

6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one (PubChem CID 142380319) has the molecular formula C24H27F2NO3S and a molecular weight of 447.55 g/mol. Its IUPAC name is 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one
• PubChem CID: 142380319
• Molecular Formula: C24H27F2NO3S
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.17
• IUPAC Name: 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one
• SMILES: CC(C)CN(Sc1ccc2c(c1)C(=O)CC(C1CCOCC1)O2)c1ccc(F)cc1F
• InChI: InChI=1S/C24H27F2NO3S/c1-15(2)14-27(21-5-3-17(25)11-20(21)26)31-18-4-6-23-19(12-18)22(28)13-24(30-23)16-7-9-29-10-8-16/h3-6,11-12,15-16,24H,7-10,13-14H2,1-2H3
• InChIKey: GXYADMYALWRGSU-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one?

The IUPAC name of 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one (CID 142380319) is 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one?

The canonical SMILES for 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one is CC(C)CN(Sc1ccc2c(c1)C(=O)CC(C1CCOCC1)O2)c1ccc(F)cc1F.

What is the InChIKey of 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one?

The InChIKey is GXYADMYALWRGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO3S/c1-15(2)14-27(21-5-3-17(25)11-20(21)26)31-18-4-6-23-19(12-18)22(28)13-24(30-23)16-7-9-29-10-8-16/h3-6,11-12,15-16,24H,7-10,13-14H2,1-2H3.

What are the key properties of 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one?

6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one has a molecular weight of 447.55 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,4-difluoro-N-(2-methylpropyl)anilino]sulfanyl-2-(oxan-4-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 142380319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).