2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol

C17H19BrO2 — CID 138974843

IUPAC2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol
SMILESCCC(C)(O)c1cc(OCc2ccccc2)ccc1Br
InChIInChI=1S/C17H19BrO2/c1-3-17(2,19)15-11-14(9-10-16(15)18)20-12-13-7-5-4-6-8-13/h4-11,19H,3,12H2,1-2H3
InChIKeyHHTFLRURIKBTKG-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.65
Rot. Bonds5

About 2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol

2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol (PubChem CID 138974843) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol
PubChem CID138974843
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol
SMILESCCC(C)(O)c1cc(OCc2ccccc2)ccc1Br
InChIInChI=1S/C17H19BrO2/c1-3-17(2,19)15-11-14(9-10-16(15)18)20-12-13-7-5-4-6-8-13/h4-11,19H,3,12H2,1-2H3
InChIKeyHHTFLRURIKBTKG-UHFFFAOYSA-N
XLogP4.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol?
The IUPAC name of 2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol (CID 138974843) is 2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol.
What is the SMILES notation for 2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol?
The canonical SMILES for 2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol is CCC(C)(O)c1cc(OCc2ccccc2)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol?
The InChIKey is HHTFLRURIKBTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-3-17(2,19)15-11-14(9-10-16(15)18)20-12-13-7-5-4-6-8-13/h4-11,19H,3,12H2,1-2H3.
What are the key properties of 2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol?
2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol has a molecular weight of 335.24 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-phenylmethoxyphenyl)butan-2-ol is sourced from PubChem (CID 138974843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).