3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one

C17H23NO3 — CID 82984978

IUPAC3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
SMILESCCCC(CCC)C(=O)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C17H23NO3/c1-4-7-12(8-5-2)16(19)13-9-10-14-15(11-13)21-17(20)18(14)6-3/h9-12H,4-8H2,1-3H3
InChIKeyJEXYMOMWCGGGDJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.01
Rot. Bonds7

About 3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one

3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one (PubChem CID 82984978) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
PubChem CID82984978
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
SMILESCCCC(CCC)C(=O)c1ccc2c(c1)oc(=O)n2CC
InChIInChI=1S/C17H23NO3/c1-4-7-12(8-5-2)16(19)13-9-10-14-15(11-13)21-17(20)18(14)6-3/h9-12H,4-8H2,1-3H3
InChIKeyJEXYMOMWCGGGDJ-UHFFFAOYSA-N
XLogP4.01
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
CID 62298450
6-(2-aminopropanoyl)-3-ethyl-1,3-benzoxazol-2-one
CID 82341277
6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299172
6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275018
6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 116923098
6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 114874044
3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299879
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
3-ethyl-6-[1-(propylamino)butyl]-1,3-benzoxazol-2-one
CID 62298463
3-ethyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzoxazole-6-sulfonamide
CID 92648280
4-bromo-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)benzamide
CID 50796749
6-(1-bromohexyl)-3-ethyl-1,3-benzoxazol-2-one
CID 55197474

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one (CID 82984978) is 3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one is CCCC(CCC)C(=O)c1ccc2c(c1)oc(=O)n2CC.
What is the InChIKey of 3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one?
The InChIKey is JEXYMOMWCGGGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-7-12(8-5-2)16(19)13-9-10-14-15(11-13)21-17(20)18(14)6-3/h9-12H,4-8H2,1-3H3.
What are the key properties of 3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one?
3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one has a molecular weight of 289.38 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 82984978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).