2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol

C16H17BrO3 — CID 156555917

IUPAC2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol
SMILESOCC(CO)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C16H17BrO3/c17-14-6-7-16(15(8-14)13(9-18)10-19)20-11-12-4-2-1-3-5-12/h1-8,13,18-19H,9-11H2
InChIKeyMCJJJGOPFDUNNQ-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.10
Rot. Bonds6

About 2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol

2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol (PubChem CID 156555917) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol
PubChem CID156555917
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol
SMILESOCC(CO)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C16H17BrO3/c17-14-6-7-16(15(8-14)13(9-18)10-19)20-11-12-4-2-1-3-5-12/h1-8,13,18-19H,9-11H2
InChIKeyMCJJJGOPFDUNNQ-UHFFFAOYSA-N
XLogP3.10
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal
CID 18357288
3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropan-1-amine
CID 141002996
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
1-[2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 141118408
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]phenol
CID 113302917
(1S)-1-[5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanol
CID 78932276
(1R)-1-[5-bromo-2-[(3-methoxyphenyl)methoxy]phenyl]ethanol
CID 63365872
2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate
CID 161338624
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol?
The IUPAC name of 2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol (CID 156555917) is 2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol.
What is the SMILES notation for 2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol?
The canonical SMILES for 2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol is OCC(CO)c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol?
The InChIKey is MCJJJGOPFDUNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c17-14-6-7-16(15(8-14)13(9-18)10-19)20-11-12-4-2-1-3-5-12/h1-8,13,18-19H,9-11H2.
What are the key properties of 2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol?
2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol has a molecular weight of 337.21 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol is sourced from PubChem (CID 156555917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).