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

C14H13NO5 — CID 942093

IUPACethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(/C=C2\N=C(C)OC2=O)cc1
InChIInChI=1S/C14H13NO5/c1-3-18-14(17)20-11-6-4-10(5-7-11)8-12-13(16)19-9(2)15-12/h4-8H,3H2,1-2H3/b12-8-
InChIKeyKJNTZLZGFSUHGS-WQLSENKSSA-N
MW275.26 g/mol
LogP2.54
Rot. Bonds3

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

ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate (PubChem CID 942093) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate
PubChem CID942093
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Nameethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(/C=C2\N=C(C)OC2=O)cc1
InChIInChI=1S/C14H13NO5/c1-3-18-14(17)20-11-6-4-10(5-7-11)8-12-13(16)19-9(2)15-12/h4-8H,3H2,1-2H3/b12-8-
InChIKeyKJNTZLZGFSUHGS-WQLSENKSSA-N
XLogP2.54
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-((3-(Acetyloxy)-4-methoxyphenyl)methylene)-2-methyl-5(4H)-oxazolone
CID 5363971
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 5394887
4-(4-Methoxybenzylidene)-2-phenyl-2-oxazolin-5-one
CID 689546
5(4H)-Oxazolone, 4-[(4-methoxyphenyl)methylene]-2-methyl-
CID 1550410
(Z)-2-(tert-butyl)-4-(2-methoxybenzylidene)oxazol-5(4H)-one
CID 18558861
4-(4-Methoxy-benzylidene)-2-p-tolyl-4H-oxazol-5-one
CID 5411269
4-[4-(pentyloxy)benzylidene]-2-phenyl-1,3-oxazol-5(4H)-one
CID 1729300
(Z)-4-((dimethylamino)methylene)-2-((E)-4-methoxystyryl)oxazol-5(4H)-one
CID 1856740
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 745516
2-Phenyl-4-(4-methoxybenzylidene)-5-oxazolone
CID 224685
4-(4-Acetoxybenzylidene)-2-phenyl-1,3-oxazol-5-one
CID 570246
4-[(Z)-(2-cyclohexyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]phenyl acetate
CID 867110

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate (CID 942093) is ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate is CCOC(=O)Oc1ccc(/C=C2\N=C(C)OC2=O)cc1.
What is the InChIKey of ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate?
The InChIKey is KJNTZLZGFSUHGS-WQLSENKSSA-N. The full InChI is InChI=1S/C14H13NO5/c1-3-18-14(17)20-11-6-4-10(5-7-11)8-12-13(16)19-9(2)15-12/h4-8H,3H2,1-2H3/b12-8-.
What are the key properties of ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate?
ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate has a molecular weight of 275.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate is sourced from PubChem (CID 942093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).