6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate

C23H28F2O5S — CID 153397326

IUPAC6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate
SMILESCC(C)(F)CCOC(=O)c1cccs1.CC(C)(F)CCOc1ccc2c(c1)OCC2=O
InChIInChI=1S/C13H15FO3.C10H13FO2S/c1-13(2,14)5-6-16-9-3-4-10-11(15)8-17-12(10)7-9;1-10(2,11)5-6-13-9(12)8-4-3-7-14-8/h3-4,7H,5-6,8H2,1-2H3;3-4,7H,5-6H2,1-2H3
InChIKeyDPTFQXHJTCSEHA-UHFFFAOYSA-N
MW454.54 g/mol
LogP5.82
Rot. Bonds8

About 6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate

6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate (PubChem CID 153397326) has the molecular formula C23H28F2O5S and a molecular weight of 454.54 g/mol. Its IUPAC name is 6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate
PubChem CID153397326
Molecular FormulaC23H28F2O5S
Molecular Weight454.54 g/mol
Exact Mass454.16
IUPAC Name6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate
SMILESCC(C)(F)CCOC(=O)c1cccs1.CC(C)(F)CCOc1ccc2c(c1)OCC2=O
InChIInChI=1S/C13H15FO3.C10H13FO2S/c1-13(2,14)5-6-16-9-3-4-10-11(15)8-17-12(10)7-9;1-10(2,11)5-6-13-9(12)8-4-3-7-14-8/h3-4,7H,5-6,8H2,1-2H3;3-4,7H,5-6H2,1-2H3
InChIKeyDPTFQXHJTCSEHA-UHFFFAOYSA-N
XLogP5.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate?
The IUPAC name of 6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate (CID 153397326) is 6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate.
What is the SMILES notation for 6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate?
The canonical SMILES for 6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate is CC(C)(F)CCOC(=O)c1cccs1.CC(C)(F)CCOc1ccc2c(c1)OCC2=O.
What is the InChIKey of 6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate?
The InChIKey is DPTFQXHJTCSEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3.C10H13FO2S/c1-13(2,14)5-6-16-9-3-4-10-11(15)8-17-12(10)7-9;1-10(2,11)5-6-13-9(12)8-4-3-7-14-8/h3-4,7H,5-6,8H2,1-2H3;3-4,7H,5-6H2,1-2H3.
What are the key properties of 6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate?
6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate has a molecular weight of 454.54 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-3-methylbutoxy)-1-benzofuran-3-one;(3-fluoro-3-methylbutyl) thiophene-2-carboxylate is sourced from PubChem (CID 153397326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).