2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene

C27H25BrO3 — CID 22508442

IUPAC2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene
SMILESCc1cc(Br)c(O)c(-c2ccccc2O)c1.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C14H14O.C13H11BrO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-8-6-10(13(16)11(14)7-8)9-4-2-3-5-12(9)15/h1-10H,11-12H2;2-7,15-16H,1H3
InChIKeyYUHMWUWAIXXAMY-UHFFFAOYSA-N
MW477.40 g/mol
LogP7.24
Rot. Bonds5

About 2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene

2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene (PubChem CID 22508442) has the molecular formula C27H25BrO3 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene.

Molecular Properties

Compound Name2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene
PubChem CID22508442
Molecular FormulaC27H25BrO3
Molecular Weight477.40 g/mol
Exact Mass476.10
IUPAC Name2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene
SMILESCc1cc(Br)c(O)c(-c2ccccc2O)c1.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C14H14O.C13H11BrO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-8-6-10(13(16)11(14)7-8)9-4-2-3-5-12(9)15/h1-10H,11-12H2;2-7,15-16H,1H3
InChIKeyYUHMWUWAIXXAMY-UHFFFAOYSA-N
XLogP7.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene?
The IUPAC name of 2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene (CID 22508442) is 2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene.
What is the SMILES notation for 2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene?
The canonical SMILES for 2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene is Cc1cc(Br)c(O)c(-c2ccccc2O)c1.c1ccc(COCc2ccccc2)cc1.
What is the InChIKey of 2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene?
The InChIKey is YUHMWUWAIXXAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O.C13H11BrO2/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-8-6-10(13(16)11(14)7-8)9-4-2-3-5-12(9)15/h1-10H,11-12H2;2-7,15-16H,1H3.
What are the key properties of 2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene?
2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene has a molecular weight of 477.40 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene is sourced from PubChem (CID 22508442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).