6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one

C17H17NO3 — CID 134970915

IUPAC6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one
SMILESC=C1C(=O)OC(C)CC1c1cc(-c2ccc(C)cc2)no1
InChIInChI=1S/C17H17NO3/c1-10-4-6-13(7-5-10)15-9-16(21-18-15)14-8-11(2)20-17(19)12(14)3/h4-7,9,11,14H,3,8H2,1-2H3
InChIKeyYLKXNCZKAQNUAD-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.63
Rot. Bonds2

About 6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one

6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one (PubChem CID 134970915) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one.

Molecular Properties

Compound Name6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one
PubChem CID134970915
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one
SMILESC=C1C(=O)OC(C)CC1c1cc(-c2ccc(C)cc2)no1
InChIInChI=1S/C17H17NO3/c1-10-4-6-13(7-5-10)15-9-16(21-18-15)14-8-11(2)20-17(19)12(14)3/h4-7,9,11,14H,3,8H2,1-2H3
InChIKeyYLKXNCZKAQNUAD-UHFFFAOYSA-N
XLogP3.63
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one?
The IUPAC name of 6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one (CID 134970915) is 6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one.
What is the SMILES notation for 6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one?
The canonical SMILES for 6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one is C=C1C(=O)OC(C)CC1c1cc(-c2ccc(C)cc2)no1.
What is the InChIKey of 6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one?
The InChIKey is YLKXNCZKAQNUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-4-6-13(7-5-10)15-9-16(21-18-15)14-8-11(2)20-17(19)12(14)3/h4-7,9,11,14H,3,8H2,1-2H3.
What are the key properties of 6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one?
6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one has a molecular weight of 283.33 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one is sourced from PubChem (CID 134970915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).