[4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol

C21H17BrO3 — CID 164621573

IUPAC[4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol
SMILESOCc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Br)cc1
InChIInChI=1S/C21H17BrO3/c22-21-17(15-6-4-14(13-23)5-7-15)2-1-3-18(21)16-8-9-19-20(12-16)25-11-10-24-19/h1-9,12,23H,10-11,13H2
InChIKeyWUGPMPWUGQELJM-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.05
Rot. Bonds3

About [4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol

[4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol (PubChem CID 164621573) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is [4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol
PubChem CID164621573
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name[4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol
SMILESOCc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Br)cc1
InChIInChI=1S/C21H17BrO3/c22-21-17(15-6-4-14(13-23)5-7-15)2-1-3-18(21)16-8-9-19-20(12-16)25-11-10-24-19/h1-9,12,23H,10-11,13H2
InChIKeyWUGPMPWUGQELJM-UHFFFAOYSA-N
XLogP5.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol?
The IUPAC name of [4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol (CID 164621573) is [4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol.
What is the SMILES notation for [4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol?
The canonical SMILES for [4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol is OCc1ccc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Br)cc1.
What is the InChIKey of [4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol?
The InChIKey is WUGPMPWUGQELJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c22-21-17(15-6-4-14(13-23)5-7-15)2-1-3-18(21)16-8-9-19-20(12-16)25-11-10-24-19/h1-9,12,23H,10-11,13H2.
What are the key properties of [4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol?
[4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol has a molecular weight of 397.27 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]phenyl]methanol is sourced from PubChem (CID 164621573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).