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

C35H39F9O7S — CID 155262598

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

[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 155262598) has the molecular formula C35H39F9O7S and a molecular weight of 774.74 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-4,4-dimethylpentanoate.

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-4,4-dimethylpentanoate
• PubChem CID: 155262598
• Molecular Formula: C35H39F9O7S
• Molecular Weight: 774.74 g/mol
• Exact Mass: 774.23
• 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-4,4-dimethylpentanoate
• SMILES: COc1ccc(-c2cc3ccc(SCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)C(CC(C)(C)C)C(C)(C)C)cc3oc2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H39F9O7S/c1-30(2,3)19-26(31(4,5)6)29(46)48-14-12-32(36,37)50-35(43,44)51-33(38,39)13-15-52-22-10-8-20-16-24(28(45)49-27(20)18-22)23-11-9-21(47-7)17-25(23)34(40,41)42/h8-11,16-18,26H,12-15,19H2,1-7H3
• InChIKey: BIAIGBRNGDTCDA-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 84.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.74
LogP ≤ 5	10.77
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-4,4-dimethylpentanoate?

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-4,4-dimethylpentanoate (CID 155262598) is [3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-4,4-dimethylpentanoate.

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-4,4-dimethylpentanoate?

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-4,4-dimethylpentanoate is COc1ccc(-c2cc3ccc(SCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)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-4,4-dimethylpentanoate?

The InChIKey is BIAIGBRNGDTCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F9O7S/c1-30(2,3)19-26(31(4,5)6)29(46)48-14-12-32(36,37)50-35(43,44)51-33(38,39)13-15-52-22-10-8-20-16-24(28(45)49-27(20)18-22)23-11-9-21(47-7)17-25(23)34(40,41)42/h8-11,16-18,26H,12-15,19H2,1-7H3.

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-4,4-dimethylpentanoate?

[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanylpropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 774.74 g/mol, XLogP of 10.77, 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-4,4-dimethylpentanoate is sourced from PubChem (CID 155262598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).