2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol

C22H21BrO3 — CID 66776928

IUPAC2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol
SMILESCOc1ccc(C(OC(Br)CO)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21BrO3/c1-25-20-14-12-19(13-15-20)22(26-21(23)16-24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21,24H,16H2,1H3
InChIKeyQTIRTIXGWPUTQR-UHFFFAOYSA-N
MW413.31 g/mol
LogP4.72
Rot. Bonds7

About 2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol

2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol (PubChem CID 66776928) has the molecular formula C22H21BrO3 and a molecular weight of 413.31 g/mol. Its IUPAC name is 2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol.

Molecular Properties

Compound Name2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol
PubChem CID66776928
Molecular FormulaC22H21BrO3
Molecular Weight413.31 g/mol
Exact Mass412.07
IUPAC Name2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol
SMILESCOc1ccc(C(OC(Br)CO)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21BrO3/c1-25-20-14-12-19(13-15-20)22(26-21(23)16-24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21,24H,16H2,1H3
InChIKeyQTIRTIXGWPUTQR-UHFFFAOYSA-N
XLogP4.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
CID 177315687
CID 177315687
1-(4-methoxyphenyl)-1,2,2-triphenylethane-1,2-diol
CID 70611668
2-trityloxypropane-1,3-diol
CID 174565269
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
1,1,5,5-tetrakis(4-methoxyphenyl)-1,5-diphenylpentan-3-ol
CID 70004134
(2S)-2-[1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]oxirane
CID 177315684
[4-[[2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropyl]amino]-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 177234312
1-tert-butyl-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 102293623

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol?
The IUPAC name of 2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol (CID 66776928) is 2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol.
What is the SMILES notation for 2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol?
The canonical SMILES for 2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol is COc1ccc(C(OC(Br)CO)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol?
The InChIKey is QTIRTIXGWPUTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO3/c1-25-20-14-12-19(13-15-20)22(26-21(23)16-24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21,24H,16H2,1H3.
What are the key properties of 2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol?
2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol has a molecular weight of 413.31 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol is sourced from PubChem (CID 66776928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).