1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one

C14H17NO2 — CID 82289175

IUPAC1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one
SMILESCCc1nc2cc(C(=O)CC(C)C)ccc2o1
InChIInChI=1S/C14H17NO2/c1-4-14-15-11-8-10(5-6-13(11)17-14)12(16)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyWWVOGRHZYBPHKB-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.62
Rot. Bonds4

About 1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one

1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one (PubChem CID 82289175) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one
PubChem CID82289175
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one
SMILESCCc1nc2cc(C(=O)CC(C)C)ccc2o1
InChIInChI=1S/C14H17NO2/c1-4-14-15-11-8-10(5-6-13(11)17-14)12(16)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyWWVOGRHZYBPHKB-UHFFFAOYSA-N
XLogP3.62
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-(2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 131465087
1-(2-ethyl-1,3-benzoxazol-5-yl)-2-methylpropan-1-one
CID 82285124
ethyl 2-ethyl-1,3-benzoxazole-5-carboxylate
CID 1214797
1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]ethanone
CID 82285127
2-methyl-1-[2-(2-methylpropyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 82294744
2-(2-ethyl-1,3-benzoxazol-5-yl)acetate
CID 6986797
2-chloro-1-[2-(hydroxymethyl)-1,3-benzoxazol-5-yl]ethanone
CID 131319789
2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylpentanamide
CID 60944281
(2S)-2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)propanamide;hydrochloride
CID 119290751
3-(ethylamino)-N-(2-ethyl-1,3-benzoxazol-5-yl)butanamide
CID 62837775
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358696
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one (CID 82289175) is 1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one is CCc1nc2cc(C(=O)CC(C)C)ccc2o1.
What is the InChIKey of 1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one?
The InChIKey is WWVOGRHZYBPHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-14-15-11-8-10(5-6-13(11)17-14)12(16)7-9(2)3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one?
1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one has a molecular weight of 231.29 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylbutan-1-one is sourced from PubChem (CID 82289175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).