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

C13H13NO4 — CID 21159795

IUPAC[4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/NC(C)OC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8-14-12(13(16)17-8)7-10-3-5-11(6-4-10)18-9(2)15/h3-8,14H,1-2H3/b12-7+
InChIKeyIQPYLJCKJZQPSM-KPKJPENVSA-N
MW247.25 g/mol
LogP1.45
Rot. Bonds2

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

[4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate (PubChem CID 21159795) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate
PubChem CID21159795
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/NC(C)OC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8-14-12(13(16)17-8)7-10-3-5-11(6-4-10)18-9(2)15/h3-8,14H,1-2H3/b12-7+
InChIKeyIQPYLJCKJZQPSM-KPKJPENVSA-N
XLogP1.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate (CID 21159795) is [4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2/NC(C)OC2=O)cc1.
What is the InChIKey of [4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate?
The InChIKey is IQPYLJCKJZQPSM-KPKJPENVSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-14-12(13(16)17-8)7-10-3-5-11(6-4-10)18-9(2)15/h3-8,14H,1-2H3/b12-7+.
What are the key properties of [4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate?
[4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate has a molecular weight of 247.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(2-methyl-5-oxo-1,3-oxazolidin-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 21159795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).