1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one

C17H17NO2 — CID 122365402

IUPAC1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C17H17NO2/c1-17(2,3)14(19)10-15-18-16-12-7-5-4-6-11(12)8-9-13(16)20-15/h4-9H,10H2,1-3H3
InChIKeySIPCLXQGDJQSKK-UHFFFAOYSA-N
MW267.33 g/mol
LogP4.14
Rot. Bonds2

About 1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one

1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one (PubChem CID 122365402) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one
PubChem CID122365402
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1nc2c(ccc3ccccc32)o1
InChIInChI=1S/C17H17NO2/c1-17(2,3)14(19)10-15-18-16-12-7-5-4-6-11(12)8-9-13(16)20-15/h4-9H,10H2,1-3H3
InChIKeySIPCLXQGDJQSKK-UHFFFAOYSA-N
XLogP4.14
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl benzo[e][1,3]benzoxazole-2-carboxylate
CID 83387453
2-(benzo[e][1,3]benzoxazole-2-carbonyl)benzoic acid
CID 15418384
2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
CID 12060597
bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium
CID 139246627
3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile
CID 72723209
methyl 5-benzo[e][1,3]benzoxazol-2-ylthiophene-2-carboxylate
CID 165354587
N-benzo[e][1,3]benzoxazol-2-yl-4-methylthiadiazole-5-carboxamide
CID 162662447
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-iodobenzamide
CID 4188409
1-(4-methyl-1,3-benzoxazol-2-yl)butan-2-one
CID 112710879
3,3-dimethyl-1-(4-methylphthalazin-1-yl)butan-2-one
CID 55162572
N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methylbenzamide
CID 1047427
2-(3-methylphenyl)benzo[e][1,3]benzoxazole
CID 95911000

Frequently Asked Questions

What is the IUPAC name of 1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one (CID 122365402) is 1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1nc2c(ccc3ccccc32)o1.
What is the InChIKey of 1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one?
The InChIKey is SIPCLXQGDJQSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-17(2,3)14(19)10-15-18-16-12-7-5-4-6-11(12)8-9-13(16)20-15/h4-9H,10H2,1-3H3.
What are the key properties of 1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one?
1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one has a molecular weight of 267.33 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 122365402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).