1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol

C22H21BrO3 — CID 11640220

IUPAC1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol
SMILESOC(CBr)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C22H21BrO3/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18/h1-13,22,24H,14-16H2
InChIKeyKNEIXCFXUQTJQL-UHFFFAOYSA-N
MW413.31 g/mol
LogP5.27
Rot. Bonds8

About 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol

1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol (PubChem CID 11640220) has the molecular formula C22H21BrO3 and a molecular weight of 413.31 g/mol. Its IUPAC name is 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol.

Molecular Properties

Compound Name1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol
PubChem CID11640220
Molecular FormulaC22H21BrO3
Molecular Weight413.31 g/mol
Exact Mass412.07
IUPAC Name1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol
SMILESOC(CBr)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C22H21BrO3/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18/h1-13,22,24H,14-16H2
InChIKeyKNEIXCFXUQTJQL-UHFFFAOYSA-N
XLogP5.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane
CID 91382169
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 59964196
2-bromo-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 72834291
1-(3-phenylmethoxyphenyl)propane-1,2-diol
CID 137375721
(3,5-dimethoxyphenyl)-(3-phenylmethoxyphenyl)methanol
CID 69204493
(1R)-2-amino-1-[3,5-bis(phenylmethoxy)phenyl]ethanol;(1R)-2-amino-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 158431070
[1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethoxy]-tert-butyl-dimethylsilane
CID 68838926
3-hydroxy-3-(3-phenylmethoxyphenyl)propanamide
CID 68644594
(1S,2R)-1-amino-1-(3-phenylmethoxyphenyl)propan-2-ol
CID 171270166
[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methanol
CID 15385707
1-[3-(hydroxymethyl)-5-phenylmethoxyphenyl]-2-(propan-2-ylamino)ethanol
CID 86734673
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol?
The IUPAC name of 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol (CID 11640220) is 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol.
What is the SMILES notation for 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol?
The canonical SMILES for 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol is OC(CBr)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol?
The InChIKey is KNEIXCFXUQTJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO3/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18/h1-13,22,24H,14-16H2.
What are the key properties of 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol?
1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol has a molecular weight of 413.31 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(phenylmethoxy)phenyl]-2-bromoethanol is sourced from PubChem (CID 11640220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).