2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone

C13H14O4 — CID 65351166

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)C1COc2ccccc2O1
InChIInChI=1S/C13H14O4/c14-13(9-5-6-15-7-9)12-8-16-10-3-1-2-4-11(10)17-12/h1-4,9,12H,5-8H2
InChIKeyVJJZKHLBCKGPCQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.43
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone

2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone (PubChem CID 65351166) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone
PubChem CID65351166
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)C1COc2ccccc2O1
InChIInChI=1S/C13H14O4/c14-13(9-5-6-15-7-9)12-8-16-10-3-1-2-4-11(10)17-12/h1-4,9,12H,5-8H2
InChIKeyVJJZKHLBCKGPCQ-UHFFFAOYSA-N
XLogP1.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone
CID 65350847
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone
CID 71987117
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[(3S)-oxolan-3-yl]methyl]piperazin-1-yl]methanone
CID 94152742
2,3-dihydro-1,4-benzoxathiin-2-yl(oxan-4-yl)methanone
CID 106600705
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
(3R)-N-cycloheptyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2176720
(3R)-N-cyclooctyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2397752

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone (CID 65351166) is 2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone is O=C(C1CCOC1)C1COc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone?
The InChIKey is VJJZKHLBCKGPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-13(9-5-6-15-7-9)12-8-16-10-3-1-2-4-11(10)17-12/h1-4,9,12H,5-8H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone?
2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone has a molecular weight of 234.25 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone is sourced from PubChem (CID 65351166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).