[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate

C30H32F6O5S — CID 148851857

About [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate

[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate (PubChem CID 148851857) has the molecular formula C30H32F6O5S and a molecular weight of 618.64 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate
• PubChem CID: 148851857
• Molecular Formula: C30H32F6O5S
• Molecular Weight: 618.64 g/mol
• Exact Mass: 618.19
• IUPAC Name: [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(SCC(COC(=O)C(C)C)CC(F)(F)F)cc3oc2=O)c(OC(F)(F)F)c1
• InChI: InChI=1S/C30H32F6O5S/c1-4-5-6-7-19-8-11-23(26(12-19)41-30(34,35)36)24-13-21-9-10-22(14-25(21)40-28(24)38)42-17-20(15-29(31,32)33)16-39-27(37)18(2)3/h8-14,18,20H,4-7,15-17H2,1-3H3
• InChIKey: OXPKGVCZRNKVMW-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 65.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.64
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate?

The IUPAC name of [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate (CID 148851857) is [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate.

What is the SMILES notation for [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate?

The canonical SMILES for [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate is CCCCCc1ccc(-c2cc3ccc(SCC(COC(=O)C(C)C)CC(F)(F)F)cc3oc2=O)c(OC(F)(F)F)c1.

What is the InChIKey of [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate?

The InChIKey is OXPKGVCZRNKVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6O5S/c1-4-5-6-7-19-8-11-23(26(12-19)41-30(34,35)36)24-13-21-9-10-22(14-25(21)40-28(24)38)42-17-20(15-29(31,32)33)16-39-27(37)18(2)3/h8-14,18,20H,4-7,15-17H2,1-3H3.

What are the key properties of [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate?

[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate has a molecular weight of 618.64 g/mol, XLogP of 8.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]butyl] 2-methylpropanoate is sourced from PubChem (CID 148851857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).