1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate

C38H49F3O4 — CID 14766826

IUPAC1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OCc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H49F3O4/c1-3-5-7-9-10-11-12-14-28-43-34-24-20-31(21-25-34)32-22-26-35(27-23-32)44-29-30-16-18-33(19-17-30)37(42)45-36(38(39,40)41)15-13-8-6-4-2/h16-27,36H,3-15,28-29H2,1-2H3
InChIKeyLLFVTHRNVSGKRD-UHFFFAOYSA-N
MW626.80 g/mol
LogP11.51
Rot. Bonds21

About 1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate

1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate (PubChem CID 14766826) has the molecular formula C38H49F3O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate
PubChem CID14766826
Molecular FormulaC38H49F3O4
Molecular Weight626.80 g/mol
Exact Mass626.36
IUPAC Name1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OCc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H49F3O4/c1-3-5-7-9-10-11-12-14-28-43-34-24-20-31(21-25-34)32-22-26-35(27-23-32)44-29-30-16-18-33(19-17-30)37(42)45-36(38(39,40)41)15-13-8-6-4-2/h16-27,36H,3-15,28-29H2,1-2H3
InChIKeyLLFVTHRNVSGKRD-UHFFFAOYSA-N
XLogP11.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate (CID 14766826) is 1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate is CCCCCCCCCCOc1ccc(-c2ccc(OCc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate?
The InChIKey is LLFVTHRNVSGKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F3O4/c1-3-5-7-9-10-11-12-14-28-43-34-24-20-31(21-25-34)32-22-26-35(27-23-32)44-29-30-16-18-33(19-17-30)37(42)45-36(38(39,40)41)15-13-8-6-4-2/h16-27,36H,3-15,28-29H2,1-2H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate?
1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate has a molecular weight of 626.80 g/mol, XLogP of 11.51, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 4-[[4-(4-decoxyphenyl)phenoxy]methyl]benzoate is sourced from PubChem (CID 14766826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).