methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate

C12H13FO5 — CID 117393530

IUPACmethyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(F)ccc2c1OCCCO2
InChIInChI=1S/C12H13FO5/c1-16-12(15)10(14)9-7(13)3-4-8-11(9)18-6-2-5-17-8/h3-4,10,14H,2,5-6H2,1H3
InChIKeyRDAPETVZCZUMOP-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.19
Rot. Bonds2

About methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate

methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate (PubChem CID 117393530) has the molecular formula C12H13FO5 and a molecular weight of 256.23 g/mol. Its IUPAC name is methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate
PubChem CID117393530
Molecular FormulaC12H13FO5
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Namemethyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(F)ccc2c1OCCCO2
InChIInChI=1S/C12H13FO5/c1-16-12(15)10(14)9-7(13)3-4-8-11(9)18-6-2-5-17-8/h3-4,10,14H,2,5-6H2,1H3
InChIKeyRDAPETVZCZUMOP-UHFFFAOYSA-N
XLogP1.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate
CID 117313680
methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate
CID 117321446
methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117357003
2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117385402
methyl 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetate
CID 117466340
methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117491996
methyl 2-(2,6-difluoro-3-propan-2-ylphenyl)-2-hydroxyacetate
CID 117362062
methyl 2-(6-fluoro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117321227
methyl 2-(2,3-difluoro-6-hydroxyphenyl)-2-hydroxyacetate
CID 117310490
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 84697648
2-amino-1-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanol
CID 117395984

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate (CID 117393530) is methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate is COC(=O)C(O)c1c(F)ccc2c1OCCCO2.
What is the InChIKey of methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate?
The InChIKey is RDAPETVZCZUMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5/c1-16-12(15)10(14)9-7(13)3-4-8-11(9)18-6-2-5-17-8/h3-4,10,14H,2,5-6H2,1H3.
What are the key properties of methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate?
methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate has a molecular weight of 256.23 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate is sourced from PubChem (CID 117393530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).