[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C36H41F9O7S — CID 155262490

About [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 155262490) has the molecular formula C36H41F9O7S and a molecular weight of 788.77 g/mol. Its IUPAC name is [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• PubChem CID: 155262490
• Molecular Formula: C36H41F9O7S
• Molecular Weight: 788.77 g/mol
• Exact Mass: 788.24
• IUPAC Name: [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• SMILES: COc1ccc(-c2cc3ccc(SCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc3oc2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C36H41F9O7S/c1-30(2,3)20-32(7,31(4,5)6)29(47)49-15-13-33(37,38)51-36(44,45)52-34(39,40)14-16-53-23-11-9-21-17-25(28(46)50-27(21)19-23)24-12-10-22(48-8)18-26(24)35(41,42)43/h9-12,17-19H,13-16,20H2,1-8H3
• InChIKey: ZIJXJLXUMNSHLY-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 84.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.77
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The IUPAC name of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 155262490) is [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

What is the SMILES notation for [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The canonical SMILES for [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate is COc1ccc(-c2cc3ccc(SCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)cc3oc2=O)c(C(F)(F)F)c1.

What is the InChIKey of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The InChIKey is ZIJXJLXUMNSHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F9O7S/c1-30(2,3)20-32(7,31(4,5)6)29(47)49-15-13-33(37,38)51-36(44,45)52-34(39,40)14-16-53-23-11-9-21-17-25(28(46)50-27(21)19-23)24-12-10-22(48-8)18-26(24)35(41,42)43/h9-12,17-19H,13-16,20H2,1-8H3.

What are the key properties of [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 788.77 g/mol, XLogP of 11.16, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 155262490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).