2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one

C22H32N2O4 — CID 165001159

IUPAC2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one
SMILESCC(C)c1ccco1.CC(C)c1cnoc1.CCC(=O)c1cc(C(C)C)on1
InChIInChI=1S/C9H13NO2.C7H10O.C6H9NO/c1-4-8(11)7-5-9(6(2)3)12-10-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6/h5-6H,4H2,1-3H3;3-6H,1-2H3;3-5H,1-2H3
InChIKeyIGTWWGYJYFILEN-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.59
Rot. Bonds5

About 2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one

2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one (PubChem CID 165001159) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one
PubChem CID165001159
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one
SMILESCC(C)c1ccco1.CC(C)c1cnoc1.CCC(=O)c1cc(C(C)C)on1
InChIInChI=1S/C9H13NO2.C7H10O.C6H9NO/c1-4-8(11)7-5-9(6(2)3)12-10-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6/h5-6H,4H2,1-3H3;3-6H,1-2H3;3-5H,1-2H3
InChIKeyIGTWWGYJYFILEN-UHFFFAOYSA-N
XLogP6.59
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one?
The IUPAC name of 2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one (CID 165001159) is 2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one.
What is the SMILES notation for 2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one?
The canonical SMILES for 2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one is CC(C)c1ccco1.CC(C)c1cnoc1.CCC(=O)c1cc(C(C)C)on1.
What is the InChIKey of 2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one?
The InChIKey is IGTWWGYJYFILEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C7H10O.C6H9NO/c1-4-8(11)7-5-9(6(2)3)12-10-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-8-4-6/h5-6H,4H2,1-3H3;3-6H,1-2H3;3-5H,1-2H3.
What are the key properties of 2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one?
2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one has a molecular weight of 388.51 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylfuran;4-propan-2-yl-1,2-oxazole;1-(5-propan-2-yl-1,2-oxazol-3-yl)propan-1-one is sourced from PubChem (CID 165001159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).