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

C21H18N2O8 — CID 19667132

IUPACmethyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc1OC
InChIInChI=1S/C21H18N2O8/c1-12-14(5-4-6-16(12)23(26)27)20-22-15(21(25)31-20)9-13-7-8-17(18(10-13)28-2)30-11-19(24)29-3/h4-10H,11H2,1-3H3/b15-9-
InChIKeyWQVFVIFSJDRKBE-DHDCSXOGSA-N
MW426.38 g/mol
LogP2.81
Rot. Bonds7

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

methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 19667132) has the molecular formula C21H18N2O8 and a molecular weight of 426.38 g/mol. Its IUPAC name is methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
PubChem CID19667132
Molecular FormulaC21H18N2O8
Molecular Weight426.38 g/mol
Exact Mass426.11
IUPAC Namemethyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc1OC
InChIInChI=1S/C21H18N2O8/c1-12-14(5-4-6-16(12)23(26)27)20-22-15(21(25)31-20)9-13-7-8-17(18(10-13)28-2)30-11-19(24)29-3/h4-10H,11H2,1-3H3/b15-9-
InChIKeyWQVFVIFSJDRKBE-DHDCSXOGSA-N
XLogP2.81
TPSA126.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19667133
(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667158
[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666705
ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668128
methyl 2-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19669906
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666696
4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666704
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6520664
[2-iodo-6-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19667191
ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19670371

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 19667132) is methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc1OC.
What is the InChIKey of methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is WQVFVIFSJDRKBE-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H18N2O8/c1-12-14(5-4-6-16(12)23(26)27)20-22-15(21(25)31-20)9-13-7-8-17(18(10-13)28-2)30-11-19(24)29-3/h4-10H,11H2,1-3H3/b15-9-.
What are the key properties of methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 426.38 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19667132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).