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

C19H14N2O6 — CID 19666704

IUPAC[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)c1
InChIInChI=1S/C19H14N2O6/c1-11-15(7-4-8-17(11)21(24)25)18-20-16(19(23)27-18)10-13-5-3-6-14(9-13)26-12(2)22/h3-10H,1-2H3/b16-10-
InChIKeyULRTVFIXICOQTB-YBEGLDIGSA-N
MW366.33 g/mol
LogP3.17
Rot. Bonds4

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

[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 19666704) has the molecular formula C19H14N2O6 and a molecular weight of 366.33 g/mol. Its IUPAC name is [3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID19666704
Molecular FormulaC19H14N2O6
Molecular Weight366.33 g/mol
Exact Mass366.09
IUPAC Name[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)c1
InChIInChI=1S/C19H14N2O6/c1-11-15(7-4-8-17(11)21(24)25)18-20-16(19(23)27-18)10-13-5-3-6-14(9-13)26-12(2)22/h3-10H,1-2H3/b16-10-
InChIKeyULRTVFIXICOQTB-YBEGLDIGSA-N
XLogP3.17
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666705
[3-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6513235
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666965
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6520664
(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666733
(4Z)-4-[(3-methylphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 1237370
[3-[(Z)-[2-(2,4-difluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 34086596
[3-[(Z)-[2-(2-bromo-4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6525739
methyl 2-[2-methoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19667132
(4Z)-2-(2-methyl-3-nitrophenyl)-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 19666712
(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667158
[2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19667171

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 19666704) is [3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is CC(=O)Oc1cccc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)c1.
What is the InChIKey of [3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is ULRTVFIXICOQTB-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H14N2O6/c1-11-15(7-4-8-17(11)21(24)25)18-20-16(19(23)27-18)10-13-5-3-6-14(9-13)26-12(2)22/h3-10H,1-2H3/b16-10-.
What are the key properties of [3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 366.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 19666704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).