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

C14H13NO5 — CID 5363971

IUPAC[2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCOc1ccc(/C=C2\N=C(C)OC2=O)cc1OC(C)=O
InChIInChI=1S/C14H13NO5/c1-8-15-11(14(17)19-8)6-10-4-5-12(18-3)13(7-10)20-9(2)16/h4-7H,1-3H3/b11-6-
InChIKeyNHWRTLRYGLPIGJ-WDZFZDKYSA-N
MW275.26 g/mol
LogP1.94
Rot. Bonds3

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

[2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 5363971) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
PubChem CID5363971
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name[2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCOc1ccc(/C=C2\N=C(C)OC2=O)cc1OC(C)=O
InChIInChI=1S/C14H13NO5/c1-8-15-11(14(17)19-8)6-10-4-5-12(18-3)13(7-10)20-9(2)16/h4-7H,1-3H3/b11-6-
InChIKeyNHWRTLRYGLPIGJ-WDZFZDKYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid 2-methoxy-4-(5-oxo-2-phenyl-oxazol-4-ylidenemethyl)-phenyl ester
CID 695240
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 5394887
5(4H)-Oxazolone, 4-[(4-methoxyphenyl)methylene]-2-methyl-
CID 1550410
2-Methyl-4-(3,4,5-trimethoxy-benzylidene)-4H-oxazol-5-one
CID 1712853
4-(4-Benzyloxy-3-methoxy-benzylidene)-2-phenyl-4H-oxazol-5-one
CID 1520953
4-(3-bromo-4-butoxy-5-ethoxybenzylidene)-2-methyl-1,3-oxazol-5(4H)-one
CID 1807307
(4E)-2-Cyclohexyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-4,5-dihydro-1,3-oxazol-5-one
CID 5953249
(4Z)-4-[(3,4-Dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-4,5-dihydro-1,3-oxazol-5-one
CID 6056621
methyl (5E)-5-(4-hydroxy-3-methoxybenzylidene)-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 135437894
methyl 5-(3-ethoxy-4-hydroxybenzylidene)-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 135446825
ethyl [4-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] carbonate
CID 942093
(4E)-4-[4-(allyloxy)-3-methoxybenzylidene]-3-methylisoxazol-5(4H)-one
CID 6016253

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate (CID 5363971) is [2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate is COc1ccc(/C=C2\N=C(C)OC2=O)cc1OC(C)=O.
What is the InChIKey of [2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is NHWRTLRYGLPIGJ-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8-15-11(14(17)19-8)6-10-4-5-12(18-3)13(7-10)20-9(2)16/h4-7H,1-3H3/b11-6-.
What are the key properties of [2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate?
[2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 275.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(Z)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 5363971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).