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

C26H20N2O7 — CID 19673367

IUPAC[2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C26H20N2O7/c1-3-33-23-14-17(10-12-22(23)34-25(29)18-7-5-4-6-8-18)13-20-26(30)35-24(27-20)19-11-9-16(2)21(15-19)28(31)32/h4-15H,3H2,1-2H3/b20-13-
InChIKeyGBEOLOOGQWZGNU-MOSHPQCFSA-N
MW472.45 g/mol
LogP4.87
Rot. Bonds7

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

[2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 19673367) has the molecular formula C26H20N2O7 and a molecular weight of 472.45 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
PubChem CID19673367
Molecular FormulaC26H20N2O7
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Name[2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C26H20N2O7/c1-3-33-23-14-17(10-12-22(23)34-25(29)18-7-5-4-6-8-18)13-20-26(30)35-24(27-20)19-11-9-16(2)21(15-19)28(31)32/h4-15H,3H2,1-2H3/b20-13-
InChIKeyGBEOLOOGQWZGNU-MOSHPQCFSA-N
XLogP4.87
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19673374
[2-methoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19673485
[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19673489
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 19662262
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 126015479
[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1100181
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 3859759
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19662654
[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 7638295
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 126015744
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673167
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4207172

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 19673367) is [2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is CCOc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The InChIKey is GBEOLOOGQWZGNU-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H20N2O7/c1-3-33-23-14-17(10-12-22(23)34-25(29)18-7-5-4-6-8-18)13-20-26(30)35-24(27-20)19-11-9-16(2)21(15-19)28(31)32/h4-15H,3H2,1-2H3/b20-13-.
What are the key properties of [2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
[2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 472.45 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 19673367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).