3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

C20H27NO3 — CID 18795450

IUPAC3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCCC(CC)C(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O
InChIInChI=1S/C20H27NO3/c1-6-15(7-2)18(22)20(4,5)21-13-24-14(3)17(19(21)23)16-11-9-8-10-12-16/h8-12,15H,6-7,13H2,1-5H3
InChIKeyXEBKORGWXDBVBS-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.02
Rot. Bonds6

About 3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 18795450) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID18795450
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCCC(CC)C(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O
InChIInChI=1S/C20H27NO3/c1-6-15(7-2)18(22)20(4,5)21-13-24-14(3)17(19(21)23)16-11-9-8-10-12-16/h8-12,15H,6-7,13H2,1-5H3
InChIKeyXEBKORGWXDBVBS-UHFFFAOYSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (CID 18795450) is 3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is CCC(CC)C(=O)C(C)(C)N1COC(C)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is XEBKORGWXDBVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-6-15(7-2)18(22)20(4,5)21-13-24-14(3)17(19(21)23)16-11-9-8-10-12-16/h8-12,15H,6-7,13H2,1-5H3.
What are the key properties of 3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 329.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-methyl-3-oxohexan-2-yl)-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 18795450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).