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

C19H14NO5- — CID 9312908

IUPAC2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCc1cccc(C2=N/C(=C\c3ccccc3OCC(=O)[O-])C(=O)O2)c1
InChIInChI=1S/C19H15NO5/c1-12-5-4-7-14(9-12)18-20-15(19(23)25-18)10-13-6-2-3-8-16(13)24-11-17(21)22/h2-10H,11H2,1H3,(H,21,22)/p-1/b15-10-
InChIKeyQLVIUQVUGHOHKV-GDNBJRDFSA-M
MW336.32 g/mol
LogP1.47
Rot. Bonds5

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

2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 9312908) has the molecular formula C19H14NO5- and a molecular weight of 336.32 g/mol. Its IUPAC name is 2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
PubChem CID9312908
Molecular FormulaC19H14NO5-
Molecular Weight336.32 g/mol
Exact Mass336.09
IUPAC Name2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCc1cccc(C2=N/C(=C\c3ccccc3OCC(=O)[O-])C(=O)O2)c1
InChIInChI=1S/C19H15NO5/c1-12-5-4-7-14(9-12)18-20-15(19(23)25-18)10-13-6-2-3-8-16(13)24-11-17(21)22/h2-10H,11H2,1H3,(H,21,22)/p-1/b15-10-
InChIKeyQLVIUQVUGHOHKV-GDNBJRDFSA-M
XLogP1.47
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid
CID 9312909
2-[2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 9313319
[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1269239
ethyl 2-[2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 7033212
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 3565842
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
[5-ethoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6991610
(4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668400
[5-ethoxy-2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3913856
(4E)-2-(3-methoxyphenyl)-4-[(2-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2180782
(4Z)-2-(4-methylphenyl)-4-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664483

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 9312908) is 2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is Cc1cccc(C2=N/C(=C\c3ccccc3OCC(=O)[O-])C(=O)O2)c1.
What is the InChIKey of 2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is QLVIUQVUGHOHKV-GDNBJRDFSA-M. The full InChI is InChI=1S/C19H15NO5/c1-12-5-4-7-14(9-12)18-20-15(19(23)25-18)10-13-6-2-3-8-16(13)24-11-17(21)22/h2-10H,11H2,1H3,(H,21,22)/p-1/b15-10-.
What are the key properties of 2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 336.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 9312908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).