4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol

C17H19BrO3 — CID 171893021

IUPAC4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H19BrO3/c18-11-10-16(19)17(20)14-6-8-15(9-7-14)21-12-13-4-2-1-3-5-13/h1-9,16-17,19-20H,10-12H2
InChIKeyASKYPCDGPPMOGY-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.44
Rot. Bonds7

About 4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol

4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol (PubChem CID 171893021) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol
PubChem CID171893021
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H19BrO3/c18-11-10-16(19)17(20)14-6-8-15(9-7-14)21-12-13-4-2-1-3-5-13/h1-9,16-17,19-20H,10-12H2
InChIKeyASKYPCDGPPMOGY-UHFFFAOYSA-N
XLogP3.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 70474392
3-bromo-1-[4-[(4-fluorophenyl)methoxy]phenyl]propane-1,2-diol
CID 171861171
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
(1S,2S)-3-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 11478558
2-hydroxy-2-(4-phenylmethoxyphenyl)acetonitrile
CID 15557528
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-[(4-phenylmethoxyphenyl)methyl]azanium
CID 7390028
2-methoxy-1-(4-phenylmethoxyphenyl)ethanol
CID 13050554
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol (CID 171893021) is 4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol is OC(CCBr)C(O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol?
The InChIKey is ASKYPCDGPPMOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c18-11-10-16(19)17(20)14-6-8-15(9-7-14)21-12-13-4-2-1-3-5-13/h1-9,16-17,19-20H,10-12H2.
What are the key properties of 4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol?
4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol has a molecular weight of 351.24 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol is sourced from PubChem (CID 171893021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).