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

C22H20N2O8 — CID 19667133

IUPACmethyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)ccc1OCC(=O)OC
InChIInChI=1S/C22H20N2O8/c1-4-30-19-11-14(8-9-18(19)31-12-20(25)29-3)10-16-22(26)32-21(23-16)15-6-5-7-17(13(15)2)24(27)28/h5-11H,4,12H2,1-3H3/b16-10-
InChIKeyYVLNUTZZVKSINT-YBEGLDIGSA-N
MW440.41 g/mol
LogP3.20
Rot. Bonds8

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

methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 19667133) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
PubChem CID19667133
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Namemethyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)ccc1OCC(=O)OC
InChIInChI=1S/C22H20N2O8/c1-4-30-19-11-14(8-9-18(19)31-12-20(25)29-3)10-16-22(26)32-21(23-16)15-6-5-7-17(13(15)2)24(27)28/h5-11H,4,12H2,1-3H3/b16-10-
InChIKeyYVLNUTZZVKSINT-YBEGLDIGSA-N
XLogP3.20
TPSA126.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.20
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-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19667132
[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666705
(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667158
(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666767
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666764
(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666787
ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668128
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666777
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666949
(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666865
[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666704
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 19667133) is methyl 2-[2-ethoxy-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-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is YVLNUTZZVKSINT-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H20N2O8/c1-4-30-19-11-14(8-9-18(19)31-12-20(25)29-3)10-16-22(26)32-21(23-16)15-6-5-7-17(13(15)2)24(27)28/h5-11H,4,12H2,1-3H3/b16-10-.
What are the key properties of methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 440.41 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19667133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).