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

C21H19BrO3 — CID 14138265

IUPAC[2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
SMILESOCc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1Br
InChIInChI=1S/C21H19BrO3/c22-19-12-21(25-15-17-9-5-2-6-10-17)20(11-18(19)13-23)24-14-16-7-3-1-4-8-16/h1-12,23H,13-15H2
InChIKeySOGMBTDUJZULPH-UHFFFAOYSA-N
MW399.28 g/mol
LogP5.10
Rot. Bonds7

About [2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol

[2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol (PubChem CID 14138265) has the molecular formula C21H19BrO3 and a molecular weight of 399.28 g/mol. Its IUPAC name is [2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol.

Molecular Properties

Compound Name[2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
PubChem CID14138265
Molecular FormulaC21H19BrO3
Molecular Weight399.28 g/mol
Exact Mass398.05
IUPAC Name[2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
SMILESOCc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1Br
InChIInChI=1S/C21H19BrO3/c22-19-12-21(25-15-17-9-5-2-6-10-17)20(11-18(19)13-23)24-14-16-7-3-1-4-8-16/h1-12,23H,13-15H2
InChIKeySOGMBTDUJZULPH-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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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol?
The IUPAC name of [2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol (CID 14138265) is [2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol.
What is the SMILES notation for [2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol?
The canonical SMILES for [2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol is OCc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1Br.
What is the InChIKey of [2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol?
The InChIKey is SOGMBTDUJZULPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO3/c22-19-12-21(25-15-17-9-5-2-6-10-17)20(11-18(19)13-23)24-14-16-7-3-1-4-8-16/h1-12,23H,13-15H2.
What are the key properties of [2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol?
[2-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 [2-bromo-4,5-bis(phenylmethoxy)phenyl]methanol is sourced from PubChem (CID 14138265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).