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

C16H14BrClO3 — CID 63900335

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol
SMILESOC(Cc1ccccc1Cl)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C16H14BrClO3/c17-12-7-11(9-15-16(12)21-6-5-20-15)14(19)8-10-3-1-2-4-13(10)18/h1-4,7,9,14,19H,5-6,8H2
InChIKeyJQRURJZIUHPRDB-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.15
Rot. Bonds3

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

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol (PubChem CID 63900335) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol
PubChem CID63900335
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol
SMILESOC(Cc1ccccc1Cl)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C16H14BrClO3/c17-12-7-11(9-15-16(12)21-6-5-20-15)14(19)8-10-3-1-2-4-13(10)18/h1-4,7,9,14,19H,5-6,8H2
InChIKeyJQRURJZIUHPRDB-UHFFFAOYSA-N
XLogP4.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol (CID 63900335) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol is OC(Cc1ccccc1Cl)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol?
The InChIKey is JQRURJZIUHPRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c17-12-7-11(9-15-16(12)21-6-5-20-15)14(19)8-10-3-1-2-4-13(10)18/h1-4,7,9,14,19H,5-6,8H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol has a molecular weight of 369.64 g/mol, XLogP of 4.15, 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-(2-chlorophenyl)ethanol is sourced from PubChem (CID 63900335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).