methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate

C15H19FO5 — CID 169157452

IUPACmethyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC[C@@H]2COCCO2)cc1F
InChIInChI=1S/C15H19FO5/c1-18-15(17)8-11-2-3-12(9-14(11)16)20-5-4-13-10-19-6-7-21-13/h2-3,9,13H,4-8,10H2,1H3/t13-/m1/s1
InChIKeyKQKYLSOYWJVORY-CYBMUJFWSA-N
MW298.31 g/mol
LogP1.73
Rot. Bonds6

About methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate

methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate (PubChem CID 169157452) has the molecular formula C15H19FO5 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate
PubChem CID169157452
Molecular FormulaC15H19FO5
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Namemethyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC[C@@H]2COCCO2)cc1F
InChIInChI=1S/C15H19FO5/c1-18-15(17)8-11-2-3-12(9-14(11)16)20-5-4-13-10-19-6-7-21-13/h2-3,9,13H,4-8,10H2,1H3/t13-/m1/s1
InChIKeyKQKYLSOYWJVORY-CYBMUJFWSA-N
XLogP1.73
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 19137
CID 19137
CID 43046
CID 43046
CID 60997
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CID 7599
CID 7599
CID 61434
CID 61434
CID 78631
CID 78631
CID 11149906
CID 11149906
CID 561372
CID 561372
CID 90266
CID 90266
CID 78304
CID 78304
CID 81033
CID 81033
CID 969802
CID 969802

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate (CID 169157452) is methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate is COC(=O)Cc1ccc(OCC[C@@H]2COCCO2)cc1F.
What is the InChIKey of methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate?
The InChIKey is KQKYLSOYWJVORY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19FO5/c1-18-15(17)8-11-2-3-12(9-14(11)16)20-5-4-13-10-19-6-7-21-13/h2-3,9,13H,4-8,10H2,1H3/t13-/m1/s1.
What are the key properties of methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate?
methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate has a molecular weight of 298.31 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(2R)-1,4-dioxan-2-yl]ethoxy]-2-fluorophenyl]acetate is sourced from PubChem (CID 169157452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).