[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol

C21H19BrO3 — CID 10431016

IUPAC[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
SMILESOCc1cc(Br)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C21H19BrO3/c22-19-11-18(13-23)12-20(24-14-16-7-3-1-4-8-16)21(19)25-15-17-9-5-2-6-10-17/h1-12,23H,13-15H2
InChIKeyJENDTMZXZAVBHX-UHFFFAOYSA-N
MW399.28 g/mol
LogP5.10
Rot. Bonds7

About [3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol

[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol (PubChem CID 10431016) has the molecular formula C21H19BrO3 and a molecular weight of 399.28 g/mol. Its IUPAC name is [3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
PubChem CID10431016
Molecular FormulaC21H19BrO3
Molecular Weight399.28 g/mol
Exact Mass398.05
IUPAC Name[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
SMILESOCc1cc(Br)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C21H19BrO3/c22-19-11-18(13-23)12-20(24-14-16-7-3-1-4-8-16)21(19)25-15-17-9-5-2-6-10-17/h1-12,23H,13-15H2
InChIKeyJENDTMZXZAVBHX-UHFFFAOYSA-N
XLogP5.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 3252581
[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methanol
CID 43627218
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
[3,5-dibromo-4-(2-phenylethoxy)phenyl]methanol
CID 107739120
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17295891
(4-chloro-3-phenylmethoxyphenyl)methanol
CID 66724752
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046
(E)-3-[3,4,5-tris(phenylmethoxy)phenyl]prop-2-en-1-ol
CID 11775336
4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107738904
(3-chloro-4-fluoro-5-phenylmethoxyphenyl)methanol
CID 164895501

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol?
The IUPAC name of [3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol (CID 10431016) is [3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol.
What is the SMILES notation for [3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol?
The canonical SMILES for [3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol is OCc1cc(Br)c(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of [3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol?
The InChIKey is JENDTMZXZAVBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO3/c22-19-11-18(13-23)12-20(24-14-16-7-3-1-4-8-16)21(19)25-15-17-9-5-2-6-10-17/h1-12,23H,13-15H2.
What are the key properties of [3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol?
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol has a molecular weight of 399.28 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol is sourced from PubChem (CID 10431016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).