[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate

C17H14O5 — CID 2868555

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14O5/c18-14(11-22-17(19)12-4-2-1-3-5-12)13-6-7-15-16(10-13)21-9-8-20-15/h1-7,10H,8-9,11H2
InChIKeyCLFONOHWHGMMCU-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.50
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate (PubChem CID 2868555) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
PubChem CID2868555
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14O5/c18-14(11-22-17(19)12-4-2-1-3-5-12)13-6-7-15-16(10-13)21-9-8-20-15/h1-7,10H,8-9,11H2
InChIKeyCLFONOHWHGMMCU-UHFFFAOYSA-N
XLogP2.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7221943
[2-(3,4-difluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580054
[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-formylbenzoate
CID 9019718
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526011
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8985612
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2363973
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658445

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate (CID 2868555) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate is O=C(COC(=O)c1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate?
The InChIKey is CLFONOHWHGMMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c18-14(11-22-17(19)12-4-2-1-3-5-12)13-6-7-15-16(10-13)21-9-8-20-15/h1-7,10H,8-9,11H2.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate has a molecular weight of 298.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate is sourced from PubChem (CID 2868555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).