(1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol

C16H17BrO3 — CID 102948849

IUPAC(1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Br)cc1OCOCc1ccccc1
InChIInChI=1S/C16H17BrO3/c1-12(18)15-8-7-14(17)9-16(15)20-11-19-10-13-5-3-2-4-6-13/h2-9,12,18H,10-11H2,1H3/t12-/m1/s1
InChIKeyOIBXQAVHTZPZKS-GFCCVEGCSA-N
MW337.21 g/mol
LogP4.06
Rot. Bonds6

About (1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol

(1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol (PubChem CID 102948849) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is (1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol
PubChem CID102948849
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name(1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Br)cc1OCOCc1ccccc1
InChIInChI=1S/C16H17BrO3/c1-12(18)15-8-7-14(17)9-16(15)20-11-19-10-13-5-3-2-4-6-13/h2-9,12,18H,10-11H2,1H3/t12-/m1/s1
InChIKeyOIBXQAVHTZPZKS-GFCCVEGCSA-N
XLogP4.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[5-bromo-2-(phenylmethoxymethoxy)phenyl]ethanamine
CID 102939496
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanol
CID 102948566
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
1-[4-bromo-2-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 102948306
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
(1S)-1-[5-fluoro-2-(phenylmethoxymethoxy)phenyl]ethanol
CID 102939866
(1R)-1-[4-bromo-2-(cyclopropylmethoxymethoxy)phenyl]ethanol
CID 106929847
1-[4-bromo-2-(pyridin-4-ylmethoxy)phenyl]ethanol
CID 102948400
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102948608
3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224
(1R)-1-[4-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanol
CID 102948817
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]ethanol
CID 102948307

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol?
The IUPAC name of (1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol (CID 102948849) is (1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol?
The canonical SMILES for (1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol is C[C@@H](O)c1ccc(Br)cc1OCOCc1ccccc1.
What is the InChIKey of (1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol?
The InChIKey is OIBXQAVHTZPZKS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-12(18)15-8-7-14(17)9-16(15)20-11-19-10-13-5-3-2-4-6-13/h2-9,12,18H,10-11H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol?
(1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol has a molecular weight of 337.21 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol is sourced from PubChem (CID 102948849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).