[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C40H53F5O5S — CID 155262727

About [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 155262727) has the molecular formula C40H53F5O5S and a molecular weight of 740.92 g/mol. Its IUPAC name is [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• PubChem CID: 155262727
• Molecular Formula: C40H53F5O5S
• Molecular Weight: 740.92 g/mol
• Exact Mass: 740.35
• IUPAC Name: [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(SCCCC(F)(F)CCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc3oc2=O)c(OC(F)(F)F)c1
• InChI: InChI=1S/C40H53F5O5S/c1-9-10-11-14-27-15-18-30(33(23-27)50-40(43,44)45)31-24-28-16-17-29(25-32(28)49-34(31)46)51-22-13-20-39(41,42)19-12-21-48-35(47)38(8,37(5,6)7)26-36(2,3)4/h15-18,23-25H,9-14,19-22,26H2,1-8H3
• InChIKey: IEBHDMFFTLUXBP-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 65.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.92
LogP ≤ 5	12.41
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-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The IUPAC name of [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 155262727) is [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

What is the SMILES notation for [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The canonical SMILES for [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CCCCCc1ccc(-c2cc3ccc(SCCCC(F)(F)CCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc3oc2=O)c(OC(F)(F)F)c1.

What is the InChIKey of [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The InChIKey is IEBHDMFFTLUXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53F5O5S/c1-9-10-11-14-27-15-18-30(33(23-27)50-40(43,44)45)31-24-28-16-17-29(25-32(28)49-34(31)46)51-22-13-20-39(41,42)19-12-21-48-35(47)38(8,37(5,6)7)26-36(2,3)4/h15-18,23-25H,9-14,19-22,26H2,1-8H3.

What are the key properties of [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

[4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 740.92 g/mol, XLogP of 12.41, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-difluoro-7-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylheptyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 155262727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).