1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol

C16H14Br2O3 — CID 63900962

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol
SMILESOC(Cc1cccc(Br)c1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C16H14Br2O3/c17-12-3-1-2-10(6-12)7-14(19)11-8-13(18)16-15(9-11)20-4-5-21-16/h1-3,6,8-9,14,19H,4-5,7H2
InChIKeyFCNUCEKIFLFRAS-UHFFFAOYSA-N
MW414.09 g/mol
LogP4.26
Rot. Bonds3

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol (PubChem CID 63900962) has the molecular formula C16H14Br2O3 and a molecular weight of 414.09 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol
PubChem CID63900962
Molecular FormulaC16H14Br2O3
Molecular Weight414.09 g/mol
Exact Mass411.93
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol
SMILESOC(Cc1cccc(Br)c1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C16H14Br2O3/c17-12-3-1-2-10(6-12)7-14(19)11-8-13(18)16-15(9-11)20-4-5-21-16/h1-3,6,8-9,14,19H,4-5,7H2
InChIKeyFCNUCEKIFLFRAS-UHFFFAOYSA-N
XLogP4.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.09
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethanol
CID 63902391
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol
CID 65150352
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol
CID 63900335
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol
CID 63895393
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 79825201
6-[1-bromo-2-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63438440
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
CID 63893287
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanol
CID 63900331
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-4-methylpentan-1-ol
CID 103035117

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol (CID 63900962) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol is OC(Cc1cccc(Br)c1)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol?
The InChIKey is FCNUCEKIFLFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O3/c17-12-3-1-2-10(6-12)7-14(19)11-8-13(18)16-15(9-11)20-4-5-21-16/h1-3,6,8-9,14,19H,4-5,7H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol has a molecular weight of 414.09 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol is sourced from PubChem (CID 63900962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).