2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol

C21H27BrO6 — CID 71219098

IUPAC2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol
SMILESCOc1c(CO)cc(Br)cc1COC[C@@H](OCCOCCO)c1ccccc1
InChIInChI=1S/C21H27BrO6/c1-25-21-17(13-24)11-19(22)12-18(21)14-27-15-20(16-5-3-2-4-6-16)28-10-9-26-8-7-23/h2-6,11-12,20,23-24H,7-10,13-15H2,1H3/t20-/m1/s1
InChIKeyWOWBPXDSVQWNGI-HXUWFJFHSA-N
MW455.35 g/mol
LogP3.23
Rot. Bonds13

About 2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol

2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol (PubChem CID 71219098) has the molecular formula C21H27BrO6 and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol
PubChem CID71219098
Molecular FormulaC21H27BrO6
Molecular Weight455.35 g/mol
Exact Mass454.10
IUPAC Name2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol
SMILESCOc1c(CO)cc(Br)cc1COC[C@@H](OCCOCCO)c1ccccc1
InChIInChI=1S/C21H27BrO6/c1-25-21-17(13-24)11-19(22)12-18(21)14-27-15-20(16-5-3-2-4-6-16)28-10-9-26-8-7-23/h2-6,11-12,20,23-24H,7-10,13-15H2,1H3/t20-/m1/s1
InChIKeyWOWBPXDSVQWNGI-HXUWFJFHSA-N
XLogP3.23
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol (CID 71219098) is 2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol is COc1c(CO)cc(Br)cc1COC[C@@H](OCCOCCO)c1ccccc1.
What is the InChIKey of 2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol?
The InChIKey is WOWBPXDSVQWNGI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27BrO6/c1-25-21-17(13-24)11-19(22)12-18(21)14-27-15-20(16-5-3-2-4-6-16)28-10-9-26-8-7-23/h2-6,11-12,20,23-24H,7-10,13-15H2,1H3/t20-/m1/s1.
What are the key properties of 2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol?
2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol has a molecular weight of 455.35 g/mol, XLogP of 3.23, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-2-[[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]methoxy]-1-phenylethoxy]ethoxy]ethanol is sourced from PubChem (CID 71219098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).