1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol

C15H12BrClO3 — CID 63895393

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol
SMILESOC(Cc1cccc(Cl)c1)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H12BrClO3/c16-12-6-10(7-14-15(12)20-8-19-14)13(18)5-9-2-1-3-11(17)4-9/h1-4,6-7,13,18H,5,8H2
InChIKeyHXILNCAENWCIKH-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.11
Rot. Bonds3

About 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol

1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol (PubChem CID 63895393) has the molecular formula C15H12BrClO3 and a molecular weight of 355.62 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol
PubChem CID63895393
Molecular FormulaC15H12BrClO3
Molecular Weight355.62 g/mol
Exact Mass353.97
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol
SMILESOC(Cc1cccc(Cl)c1)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H12BrClO3/c16-12-6-10(7-14-15(12)20-8-19-14)13(18)5-9-2-1-3-11(17)4-9/h1-4,6-7,13,18H,5,8H2
InChIKeyHXILNCAENWCIKH-UHFFFAOYSA-N
XLogP4.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
CID 63893287
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol
CID 63900962
2-(3-chlorophenyl)-1-(3,5-dibromophenyl)ethanol
CID 107978121
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethanol
CID 63902391
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 62722937
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol
CID 63900335
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
2-(3-chlorophenyl)-1-(5-methylfuran-3-yl)ethanol
CID 114822934
1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol
CID 104809376
2-(3-chlorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 62505676
2-(3-bromophenyl)-1-(3-chlorophenyl)ethanol
CID 60797873
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol
CID 65150352

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol (CID 63895393) is 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol is OC(Cc1cccc(Cl)c1)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol?
The InChIKey is HXILNCAENWCIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO3/c16-12-6-10(7-14-15(12)20-8-19-14)13(18)5-9-2-1-3-11(17)4-9/h1-4,6-7,13,18H,5,8H2.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol?
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol has a molecular weight of 355.62 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol is sourced from PubChem (CID 63895393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).