[4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate

C33H38F6O5 — CID 155262382

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

[4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate (PubChem CID 155262382) has the molecular formula C33H38F6O5 and a molecular weight of 628.65 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate
• PubChem CID: 155262382
• Molecular Formula: C33H38F6O5
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.26
• IUPAC Name: [4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(OCC(C)(COC(=O)CC(C)(C)C)CC(F)(F)F)cc3oc2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H38F6O5/c1-6-7-8-9-21-10-13-24(26(14-21)33(37,38)39)25-15-22-11-12-23(16-27(22)44-29(25)41)42-19-31(5,18-32(34,35)36)20-43-28(40)17-30(2,3)4/h10-16H,6-9,17-20H2,1-5H3
• InChIKey: ZSTYLAYYTDVOAG-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	9.53
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 [4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate?

The IUPAC name of [4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate (CID 155262382) is [4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate.

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

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

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

The InChIKey is ZSTYLAYYTDVOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F6O5/c1-6-7-8-9-21-10-13-24(26(14-21)33(37,38)39)25-15-22-11-12-23(16-27(22)44-29(25)41)42-19-31(5,18-32(34,35)36)20-43-28(40)17-30(2,3)4/h10-16H,6-9,17-20H2,1-5H3.

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

[4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate has a molecular weight of 628.65 g/mol, XLogP of 9.53, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 155262382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).