(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol

C17H17BrO2 — CID 102949116

IUPAC(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol
SMILESC[C@H](O)c1ccc(Br)cc1OC/C=C/c1ccccc1
InChIInChI=1S/C17H17BrO2/c1-13(19)16-10-9-15(18)12-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-10,12-13,19H,11H2,1H3/b8-5+/t13-/m0/s1
InChIKeyHFOUWFVANGUYOE-LJLILKBBSA-N
MW333.23 g/mol
LogP4.59
Rot. Bonds5

About (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol

(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol (PubChem CID 102949116) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol
PubChem CID102949116
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol
SMILESC[C@H](O)c1ccc(Br)cc1OC/C=C/c1ccccc1
InChIInChI=1S/C17H17BrO2/c1-13(19)16-10-9-15(18)12-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-10,12-13,19H,11H2,1H3/b8-5+/t13-/m0/s1
InChIKeyHFOUWFVANGUYOE-LJLILKBBSA-N
XLogP4.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine
CID 102947278
1-[5-methyl-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol
CID 43505396
(1R)-1-[5-chloro-2-(3-phenylprop-2-enoxy)phenyl]ethanol
CID 78930104
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanol
CID 102948566
(1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol
CID 102948849
1-[4-bromo-2-(1-phenylethoxy)phenyl]ethanol
CID 102948374
(1R)-1-[4-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanol
CID 102948817
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]ethanol
CID 102948307
(1S)-1-[2-(3-phenylprop-2-enoxy)phenyl]ethanamine
CID 78936519
2-bromo-7-[(E)-3-phenylprop-2-enoxy]naphthalene
CID 132821616
(1S)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanol
CID 102948938

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol?
The IUPAC name of (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol (CID 102949116) is (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol is C[C@H](O)c1ccc(Br)cc1OC/C=C/c1ccccc1.
What is the InChIKey of (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol?
The InChIKey is HFOUWFVANGUYOE-LJLILKBBSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-13(19)16-10-9-15(18)12-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-10,12-13,19H,11H2,1H3/b8-5+/t13-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol?
(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol has a molecular weight of 333.23 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol is sourced from PubChem (CID 102949116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).