2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol

C22H18BrNO2 — CID 168832391

IUPAC2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(Br)cc1-c1cccc2nc(-c3ccccc3)oc12
InChIInChI=1S/C22H18BrNO2/c1-22(2,25)18-12-11-15(23)13-17(18)16-9-6-10-19-20(16)26-21(24-19)14-7-4-3-5-8-14/h3-13,25H,1-2H3
InChIKeyRXGBHESWFHAIGD-UHFFFAOYSA-N
MW408.30 g/mol
LogP6.15
Rot. Bonds3

About 2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol

2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol (PubChem CID 168832391) has the molecular formula C22H18BrNO2 and a molecular weight of 408.30 g/mol. Its IUPAC name is 2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol
PubChem CID168832391
Molecular FormulaC22H18BrNO2
Molecular Weight408.30 g/mol
Exact Mass407.05
IUPAC Name2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(Br)cc1-c1cccc2nc(-c3ccccc3)oc12
InChIInChI=1S/C22H18BrNO2/c1-22(2,25)18-12-11-15(23)13-17(18)16-9-6-10-19-20(16)26-21(24-19)14-7-4-3-5-8-14/h3-13,25H,1-2H3
InChIKeyRXGBHESWFHAIGD-UHFFFAOYSA-N
XLogP6.15
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-tert-butyl-2-phenyl-1,3-benzoxazole
CID 175772707
5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde
CID 145303189
2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-ol;methane
CID 163607211
7-methyl-2-(4-phenylphenyl)-1,3-benzoxazole
CID 15259011
2-phenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 146719610
N-phenyl-3-(2-phenyl-1,3-benzoxazol-7-yl)-N-(4-phenylphenyl)aniline
CID 176785674
7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole
CID 170681499
2-phenyl-7-[2-[(2-phenyl-1,3-benzoxazol-7-yl)methyl]prop-2-enyl]-1,3-benzoxazole
CID 101078184
7-bromo-2-(3-methylphenyl)-1,3-benzoxazole
CID 82233864
5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
CID 172609477
4-naphthalen-2-yl-N-phenyl-N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]aniline
CID 176785756
2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 107944004

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol?
The IUPAC name of 2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol (CID 168832391) is 2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol?
The canonical SMILES for 2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol is CC(C)(O)c1ccc(Br)cc1-c1cccc2nc(-c3ccccc3)oc12.
What is the InChIKey of 2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol?
The InChIKey is RXGBHESWFHAIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO2/c1-22(2,25)18-12-11-15(23)13-17(18)16-9-6-10-19-20(16)26-21(24-19)14-7-4-3-5-8-14/h3-13,25H,1-2H3.
What are the key properties of 2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol?
2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol has a molecular weight of 408.30 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol is sourced from PubChem (CID 168832391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).