2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone

C16H12BrNO2 — CID 81472639

IUPAC2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2nc3ccccc3o2)cc1Br
InChIInChI=1S/C16H12BrNO2/c1-10-6-7-11(8-12(10)17)14(19)9-16-18-13-4-2-3-5-15(13)20-16/h2-8H,9H2,1H3
InChIKeyVMLUGCAUIPHFSX-UHFFFAOYSA-N
MW330.18 g/mol
LogP4.32
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone

2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone (PubChem CID 81472639) has the molecular formula C16H12BrNO2 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone
PubChem CID81472639
Molecular FormulaC16H12BrNO2
Molecular Weight330.18 g/mol
Exact Mass329.01
IUPAC Name2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2nc3ccccc3o2)cc1Br
InChIInChI=1S/C16H12BrNO2/c1-10-6-7-11(8-12(10)17)14(19)9-16-18-13-4-2-3-5-15(13)20-16/h2-8H,9H2,1H3
InChIKeyVMLUGCAUIPHFSX-UHFFFAOYSA-N
XLogP4.32
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-chlorophenyl)ethanone
CID 107989036
2-(1,3-benzoxazol-2-yl)-1-(3,5-dimethylphenyl)ethanone
CID 43118378
2-(1,3-benzoxazol-2-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 62919555
sodium 2-(1,3-benzoxazol-2-yl)acetate
CID 75531246
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-one
CID 28934808
2-(1,3-benzoxazol-2-yl)-1-(2,4,6-trifluorophenyl)ethanone
CID 65099002
1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
CID 43118363
2-(1,3-benzoxazol-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 66478066
1-(3-bromo-4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063270
1-(3-bromo-4-methylphenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376772
1-(3-bromo-4-methylphenyl)-2-(5-methyl-2-pyridinyl)ethanone
CID 81471898
1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone (CID 81472639) is 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone is Cc1ccc(C(=O)Cc2nc3ccccc3o2)cc1Br.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone?
The InChIKey is VMLUGCAUIPHFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2/c1-10-6-7-11(8-12(10)17)14(19)9-16-18-13-4-2-3-5-15(13)20-16/h2-8H,9H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone?
2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone has a molecular weight of 330.18 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-methylphenyl)ethanone is sourced from PubChem (CID 81472639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).