[4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate

C14H13NO4 — CID 68846908

IUPAC[4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C=C2N=C(C)OC2=O)cc1
InChIInChI=1S/C14H13NO4/c1-9-15-13(14(17)19-9)7-11-3-5-12(6-4-11)8-18-10(2)16/h3-7H,8H2,1-2H3
InChIKeyHCZDUFMTHVOYNB-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.07
Rot. Bonds3

About [4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate

[4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate (PubChem CID 68846908) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is [4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate
PubChem CID68846908
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name[4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C=C2N=C(C)OC2=O)cc1
InChIInChI=1S/C14H13NO4/c1-9-15-13(14(17)19-9)7-11-3-5-12(6-4-11)8-18-10(2)16/h3-7H,8H2,1-2H3
InChIKeyHCZDUFMTHVOYNB-UHFFFAOYSA-N
XLogP2.07
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate?
The IUPAC name of [4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate (CID 68846908) is [4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate?
The canonical SMILES for [4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate is CC(=O)OCc1ccc(C=C2N=C(C)OC2=O)cc1.
What is the InChIKey of [4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate?
The InChIKey is HCZDUFMTHVOYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-9-15-13(14(17)19-9)7-11-3-5-12(6-4-11)8-18-10(2)16/h3-7H,8H2,1-2H3.
What are the key properties of [4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate?
[4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate has a molecular weight of 259.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate is sourced from PubChem (CID 68846908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).