3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one

C16H16N2O4 — CID 14639264

IUPAC3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one
SMILESCc1ccc(C(c2c(C)[nH]oc2=O)c2c(C)[nH]oc2=O)cc1
InChIInChI=1S/C16H16N2O4/c1-8-4-6-11(7-5-8)14(12-9(2)17-21-15(12)19)13-10(3)18-22-16(13)20/h4-7,14,17-18H,1-3H3
InChIKeyURKMGCJWVCEOBW-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.35
Rot. Bonds3

About 3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one

3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one (PubChem CID 14639264) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one
PubChem CID14639264
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one
SMILESCc1ccc(C(c2c(C)[nH]oc2=O)c2c(C)[nH]oc2=O)cc1
InChIInChI=1S/C16H16N2O4/c1-8-4-6-11(7-5-8)14(12-9(2)17-21-15(12)19)13-10(3)18-22-16(13)20/h4-7,14,17-18H,1-3H3
InChIKeyURKMGCJWVCEOBW-UHFFFAOYSA-N
XLogP2.35
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one?
The IUPAC name of 3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one (CID 14639264) is 3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one is Cc1ccc(C(c2c(C)[nH]oc2=O)c2c(C)[nH]oc2=O)cc1.
What is the InChIKey of 3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one?
The InChIKey is URKMGCJWVCEOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-8-4-6-11(7-5-8)14(12-9(2)17-21-15(12)19)13-10(3)18-22-16(13)20/h4-7,14,17-18H,1-3H3.
What are the key properties of 3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one?
3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one has a molecular weight of 300.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methyl-5-oxo-2H-1,2-oxazol-4-yl)-(4-methylphenyl)methyl]-2H-1,2-oxazol-5-one is sourced from PubChem (CID 14639264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).