(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate

C17H17FO4S — CID 18099883

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2cc(F)cc3c2OCOC3)cc1C
InChIInChI=1S/C17H17FO4S/c1-3-14-10(2)4-15(23-14)17(19)21-8-12-6-13(18)5-11-7-20-9-22-16(11)12/h4-6H,3,7-9H2,1-2H3
InChIKeyRTOBLCZLTZIQMJ-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.98
Rot. Bonds4

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 18099883) has the molecular formula C17H17FO4S and a molecular weight of 336.38 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID18099883
Molecular FormulaC17H17FO4S
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCc2cc(F)cc3c2OCOC3)cc1C
InChIInChI=1S/C17H17FO4S/c1-3-14-10(2)4-15(23-14)17(19)21-8-12-6-13(18)5-11-7-20-9-22-16(11)12/h4-6H,3,7-9H2,1-2H3
InChIKeyRTOBLCZLTZIQMJ-UHFFFAOYSA-N
XLogP3.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate (CID 18099883) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OCc2cc(F)cc3c2OCOC3)cc1C.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is RTOBLCZLTZIQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO4S/c1-3-14-10(2)4-15(23-14)17(19)21-8-12-6-13(18)5-11-7-20-9-22-16(11)12/h4-6H,3,7-9H2,1-2H3.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 336.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 18099883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).