4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol

C16H16BrClO2 — CID 21396557

IUPAC4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol
SMILESCC(O)(CCBr)c1ccccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C16H16BrClO2/c1-16(19,10-11-17)14-4-2-3-5-15(14)20-13-8-6-12(18)7-9-13/h2-9,19H,10-11H2,1H3
InChIKeyDKAHAZISIJNNOO-UHFFFAOYSA-N
MW355.66 g/mol
LogP5.12
Rot. Bonds5

About 4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol

4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol (PubChem CID 21396557) has the molecular formula C16H16BrClO2 and a molecular weight of 355.66 g/mol. Its IUPAC name is 4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol.

Molecular Properties

Compound Name4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol
PubChem CID21396557
Molecular FormulaC16H16BrClO2
Molecular Weight355.66 g/mol
Exact Mass354.00
IUPAC Name4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol
SMILESCC(O)(CCBr)c1ccccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C16H16BrClO2/c1-16(19,10-11-17)14-4-2-3-5-15(14)20-13-8-6-12(18)7-9-13/h2-9,19H,10-11H2,1H3
InChIKeyDKAHAZISIJNNOO-UHFFFAOYSA-N
XLogP5.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.66
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol?
The IUPAC name of 4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol (CID 21396557) is 4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol.
What is the SMILES notation for 4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol?
The canonical SMILES for 4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol is CC(O)(CCBr)c1ccccc1Oc1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol?
The InChIKey is DKAHAZISIJNNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO2/c1-16(19,10-11-17)14-4-2-3-5-15(14)20-13-8-6-12(18)7-9-13/h2-9,19H,10-11H2,1H3.
What are the key properties of 4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol?
4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol has a molecular weight of 355.66 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(4-chlorophenoxy)phenyl]butan-2-ol is sourced from PubChem (CID 21396557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).