[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate

C19H17FO6 — CID 34377039

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
SMILESO=C(COc1cccc(F)c1)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17FO6/c20-14-3-1-4-15(10-14)25-12-19(22)26-11-16(21)13-5-6-17-18(9-13)24-8-2-7-23-17/h1,3-6,9-10H,2,7-8,11-12H2
InChIKeyLSJKRGWXRHGHQD-UHFFFAOYSA-N
MW360.34 g/mol
LogP2.79
Rot. Bonds6

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate (PubChem CID 34377039) has the molecular formula C19H17FO6 and a molecular weight of 360.34 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
PubChem CID34377039
Molecular FormulaC19H17FO6
Molecular Weight360.34 g/mol
Exact Mass360.10
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
SMILESO=C(COc1cccc(F)c1)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17FO6/c20-14-3-1-4-15(10-14)25-12-19(22)26-11-16(21)13-5-6-17-18(9-13)24-8-2-7-23-17/h1,3-6,9-10H,2,7-8,11-12H2
InChIKeyLSJKRGWXRHGHQD-UHFFFAOYSA-N
XLogP2.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853429
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 34579243
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8573686
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326283
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
CID 4819139
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140974
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387105
1-(2,3-dihydro-1H-inden-5-yl)-2-(3-fluorophenoxy)ethanone
CID 43413398
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 9196481
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(3-fluorophenoxy)acetate
CID 2369928

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate (CID 34377039) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate is O=C(COc1cccc(F)c1)OCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
The InChIKey is LSJKRGWXRHGHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO6/c20-14-3-1-4-15(10-14)25-12-19(22)26-11-16(21)13-5-6-17-18(9-13)24-8-2-7-23-17/h1,3-6,9-10H,2,7-8,11-12H2.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate has a molecular weight of 360.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate is sourced from PubChem (CID 34377039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).