1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol

C17H15BrO2 — CID 62379196

IUPAC1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1OCC#Cc1ccccc1
InChIInChI=1S/C17H15BrO2/c1-13(19)16-12-15(18)9-10-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,19H,11H2,1H3
InChIKeyTYRBSFWJTCBSGY-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.93
Rot. Bonds3

About 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol

1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol (PubChem CID 62379196) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol
PubChem CID62379196
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1OCC#Cc1ccccc1
InChIInChI=1S/C17H15BrO2/c1-13(19)16-12-15(18)9-10-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,19H,11H2,1H3
InChIKeyTYRBSFWJTCBSGY-UHFFFAOYSA-N
XLogP3.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[5-bromo-2-(2-phenoxyethoxy)phenyl]ethanol
CID 63365910
1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]propan-2-amine
CID 62339209
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
(1R)-1-[4-methoxy-2-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 82002752
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanol
CID 104893887
1-[5-bromo-2-(ethoxymethoxy)phenyl]ethanol
CID 65369644
(1S)-1-[5-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanol
CID 55189545
(1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol
CID 79005339
(1S)-1-[2-fluoro-4-(3-phenylprop-2-ynoxy)phenyl]ethanol
CID 107720667
N-methyl-1-[5-methyl-2-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 62340692
(1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol
CID 104863612
1-[5-bromo-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113258

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol (CID 62379196) is 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol is CC(O)c1cc(Br)ccc1OCC#Cc1ccccc1.
What is the InChIKey of 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol?
The InChIKey is TYRBSFWJTCBSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c1-13(19)16-12-15(18)9-10-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,19H,11H2,1H3.
What are the key properties of 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol?
1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol has a molecular weight of 331.21 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3-phenylprop-2-ynoxy)phenyl]ethanol is sourced from PubChem (CID 62379196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).