5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine

C16H15BrO3 — CID 57251845

IUPAC5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine
SMILESBrc1cccc2c1COC(COCc1ccccc1)O2
InChIInChI=1S/C16H15BrO3/c17-14-7-4-8-15-13(14)10-19-16(20-15)11-18-9-12-5-2-1-3-6-12/h1-8,16H,9-11H2
InChIKeyKTACDVXAAXSRGF-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.90
Rot. Bonds4

About 5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine

5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine (PubChem CID 57251845) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is 5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine.

Molecular Properties

Compound Name5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine
PubChem CID57251845
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine
SMILESBrc1cccc2c1COC(COCc1ccccc1)O2
InChIInChI=1S/C16H15BrO3/c17-14-7-4-8-15-13(14)10-19-16(20-15)11-18-9-12-5-2-1-3-6-12/h1-8,16H,9-11H2
InChIKeyKTACDVXAAXSRGF-UHFFFAOYSA-N
XLogP3.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
(2S,4R)-4-iodo-2-(phenylmethoxymethyl)-1,3-dioxolane
CID 11034542
(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185442
4,5-dimethyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 154712027
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one
CID 175256880
(2R,3R)-5-chloro-2,3-bis(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 18635769
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
CID 67831333
(2R,4R)-4-bromo-2-(phenylmethoxymethyl)oxolane
CID 11086853
(2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane
CID 70623575

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine?
The IUPAC name of 5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine (CID 57251845) is 5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine.
What is the SMILES notation for 5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine?
The canonical SMILES for 5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine is Brc1cccc2c1COC(COCc1ccccc1)O2.
What is the InChIKey of 5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine?
The InChIKey is KTACDVXAAXSRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO3/c17-14-7-4-8-15-13(14)10-19-16(20-15)11-18-9-12-5-2-1-3-6-12/h1-8,16H,9-11H2.
What are the key properties of 5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine?
5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine has a molecular weight of 335.20 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(phenylmethoxymethyl)-4H-1,3-benzodioxine is sourced from PubChem (CID 57251845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).