[3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate

C36H44F6O5 — CID 155262468

About [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate

[3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 155262468) has the molecular formula C36H44F6O5 and a molecular weight of 670.73 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate
• PubChem CID: 155262468
• Molecular Formula: C36H44F6O5
• Molecular Weight: 670.73 g/mol
• Exact Mass: 670.31
• IUPAC Name: [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(OCC(COC(=O)C(CC(C)(C)C)C(C)(C)C)C(F)(F)F)cc3oc2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C36H44F6O5/c1-8-9-10-11-22-12-15-26(28(16-22)36(40,41)42)27-17-23-13-14-25(18-30(23)47-31(27)43)45-20-24(35(37,38)39)21-46-32(44)29(34(5,6)7)19-33(2,3)4/h12-18,24,29H,8-11,19-21H2,1-7H3
• InChIKey: RTYXEJLEPXTCJQ-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate?

The IUPAC name of [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate (CID 155262468) is [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate.

What is the SMILES notation for [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate?

The canonical SMILES for [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate is CCCCCc1ccc(-c2cc3ccc(OCC(COC(=O)C(CC(C)(C)C)C(C)(C)C)C(F)(F)F)cc3oc2=O)c(C(F)(F)F)c1.

What is the InChIKey of [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate?

The InChIKey is RTYXEJLEPXTCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F6O5/c1-8-9-10-11-22-12-15-26(28(16-22)36(40,41)42)27-17-23-13-14-25(18-30(23)47-31(27)43)45-20-24(35(37,38)39)21-46-32(44)29(34(5,6)7)19-33(2,3)4/h12-18,24,29H,8-11,19-21H2,1-7H3.

What are the key properties of [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate?

[3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 670.73 g/mol, XLogP of 10.41, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 155262468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).