(2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine

C16H15BrO4 — CID 139091700

IUPAC(2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc(OC[C@H]2COc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C16H15BrO4/c1-18-12-3-5-13(6-4-12)19-9-14-10-20-16-8-11(17)2-7-15(16)21-14/h2-8,14H,9-10H2,1H3/t14-/m0/s1
InChIKeyHOLNQKUICTWYMH-AWEZNQCLSA-N
MW351.20 g/mol
LogP3.68
Rot. Bonds4

About (2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine

(2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 139091700) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is (2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID139091700
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name(2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc(OC[C@H]2COc3cc(Br)ccc3O2)cc1
InChIInChI=1S/C16H15BrO4/c1-18-12-3-5-13(6-4-12)19-9-14-10-20-16-8-11(17)2-7-15(16)21-14/h2-8,14H,9-10H2,1H3/t14-/m0/s1
InChIKeyHOLNQKUICTWYMH-AWEZNQCLSA-N
XLogP3.68
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine (CID 139091700) is (2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine is COc1ccc(OC[C@H]2COc3cc(Br)ccc3O2)cc1.
What is the InChIKey of (2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is HOLNQKUICTWYMH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-18-12-3-5-13(6-4-12)19-9-14-10-20-16-8-11(17)2-7-15(16)21-14/h2-8,14H,9-10H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine?
(2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 351.20 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-2-[(4-methoxyphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 139091700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).