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

C22H19BrO4 — CID 134943957

IUPAC6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc(OCc2ccc(C3COc4cc(Br)ccc4O3)cc2)cc1
InChIInChI=1S/C22H19BrO4/c1-24-18-7-9-19(10-8-18)25-13-15-2-4-16(5-3-15)22-14-26-21-12-17(23)6-11-20(21)27-22/h2-12,22H,13-14H2,1H3
InChIKeyCWMXAFMNCCMYCK-UHFFFAOYSA-N
MW427.29 g/mol
LogP5.55
Rot. Bonds5

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

6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 134943957) has the molecular formula C22H19BrO4 and a molecular weight of 427.29 g/mol. Its IUPAC name is 6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID134943957
Molecular FormulaC22H19BrO4
Molecular Weight427.29 g/mol
Exact Mass426.05
IUPAC Name6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc(OCc2ccc(C3COc4cc(Br)ccc4O3)cc2)cc1
InChIInChI=1S/C22H19BrO4/c1-24-18-7-9-19(10-8-18)25-13-15-2-4-16(5-3-15)22-14-26-21-12-17(23)6-11-20(21)27-22/h2-12,22H,13-14H2,1H3
InChIKeyCWMXAFMNCCMYCK-UHFFFAOYSA-N
XLogP5.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine (CID 134943957) is 6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine is COc1ccc(OCc2ccc(C3COc4cc(Br)ccc4O3)cc2)cc1.
What is the InChIKey of 6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is CWMXAFMNCCMYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO4/c1-24-18-7-9-19(10-8-18)25-13-15-2-4-16(5-3-15)22-14-26-21-12-17(23)6-11-20(21)27-22/h2-12,22H,13-14H2,1H3.
What are the key properties of 6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 427.29 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-[(4-methoxyphenoxy)methyl]phenyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 134943957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).