methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate

C13H11NO4 — CID 5466798

IUPACmethyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\N=C(C)OC2=O)cc1
InChIInChI=1S/C13H11NO4/c1-8-14-11(13(16)18-8)7-9-3-5-10(6-4-9)12(15)17-2/h3-7H,1-2H3/b11-7-
InChIKeySRDWYXCKJXMLMX-XFFZJAGNSA-N
MW245.23 g/mol
LogP1.79
Rot. Bonds2

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

methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate (PubChem CID 5466798) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate
PubChem CID5466798
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\N=C(C)OC2=O)cc1
InChIInChI=1S/C13H11NO4/c1-8-14-11(13(16)18-8)7-9-3-5-10(6-4-9)12(15)17-2/h3-7H,1-2H3/b11-7-
InChIKeySRDWYXCKJXMLMX-XFFZJAGNSA-N
XLogP1.79
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.79
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 methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate (CID 5466798) is methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2\N=C(C)OC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate?
The InChIKey is SRDWYXCKJXMLMX-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H11NO4/c1-8-14-11(13(16)18-8)7-9-3-5-10(6-4-9)12(15)17-2/h3-7H,1-2H3/b11-7-.
What are the key properties of methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate?
methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate has a molecular weight of 245.23 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate is sourced from PubChem (CID 5466798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).