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

C16H16Br2O2 — CID 21396474

IUPAC4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol
SMILESCC(O)(CCBr)c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16Br2O2/c1-16(19,10-11-17)12-2-6-14(7-3-12)20-15-8-4-13(18)5-9-15/h2-9,19H,10-11H2,1H3
InChIKeySZNKQDITZWJDDU-UHFFFAOYSA-N
MW400.11 g/mol
LogP5.23
Rot. Bonds5

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

4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol (PubChem CID 21396474) has the molecular formula C16H16Br2O2 and a molecular weight of 400.11 g/mol. Its IUPAC name is 4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol.

Molecular Properties

Compound Name4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol
PubChem CID21396474
Molecular FormulaC16H16Br2O2
Molecular Weight400.11 g/mol
Exact Mass397.95
IUPAC Name4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol
SMILESCC(O)(CCBr)c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16Br2O2/c1-16(19,10-11-17)12-2-6-14(7-3-12)20-15-8-4-13(18)5-9-15/h2-9,19H,10-11H2,1H3
InChIKeySZNKQDITZWJDDU-UHFFFAOYSA-N
XLogP5.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.11
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-bromophenoxy)phenyl]-4-chlorobutan-2-ol
CID 21396616
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
4-[2-[4-(4-bromophenoxy)phenyl]propan-2-yl]phenol
CID 14710986
2-[4-(4-bromophenyl)phenyl]-4-fluorobutan-2-ol
CID 21396520
2-[4-(3-bromophenoxy)phenyl]-4-fluorobutan-2-ol
CID 54141082
1-bromo-4-(4-bromophenoxy)benzene
CID 16305
1,1-bis[4-(4-bromophenoxy)phenyl]-2,2,2-trifluoroethanol
CID 10438461
3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol
CID 54340762
2-(4-bromophenyl)hept-5-yn-2-ol
CID 104809274
1-amino-2-(4-bromophenyl)propan-2-ol
CID 19424694
(2R,3R)-2,3-bis(4-bromophenyl)butane-2,3-diol
CID 100920235
4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile
CID 21396596

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol?
The IUPAC name of 4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol (CID 21396474) is 4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol.
What is the SMILES notation for 4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol?
The canonical SMILES for 4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol is CC(O)(CCBr)c1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol?
The InChIKey is SZNKQDITZWJDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O2/c1-16(19,10-11-17)12-2-6-14(7-3-12)20-15-8-4-13(18)5-9-15/h2-9,19H,10-11H2,1H3.
What are the key properties of 4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol?
4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol has a molecular weight of 400.11 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol is sourced from PubChem (CID 21396474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).