[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate

C25H17FN2O7 — CID 2184671

IUPAC[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H17FN2O7/c1-2-33-22-13-15(12-20-25(30)35-23(27-20)18-8-3-4-9-19(18)26)10-11-21(22)34-24(29)16-6-5-7-17(14-16)28(31)32/h3-14H,2H2,1H3/b20-12+
InChIKeyBLVSJNSBAKWAAX-UDWIEESQSA-N
MW476.42 g/mol
LogP4.70
Rot. Bonds7

About [2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate

[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 2184671) has the molecular formula C25H17FN2O7 and a molecular weight of 476.42 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
PubChem CID2184671
Molecular FormulaC25H17FN2O7
Molecular Weight476.42 g/mol
Exact Mass476.10
IUPAC Name[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
SMILESCCOc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H17FN2O7/c1-2-33-22-13-15(12-20-25(30)35-23(27-20)18-8-3-4-9-19(18)26)10-11-21(22)34-24(29)16-6-5-7-17(14-16)28(31)32/h3-14H,2H2,1H3/b20-12+
InChIKeyBLVSJNSBAKWAAX-UDWIEESQSA-N
XLogP4.70
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.70
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

[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 126012828
4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3369007
[2-ethoxy-4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126212043
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate
CID 126012806
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
[2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19673367
(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19669016
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2936072
[2-ethoxy-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19666705
(4Z)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668884
(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664251
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674172

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate (CID 2184671) is [2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate is CCOc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
The InChIKey is BLVSJNSBAKWAAX-UDWIEESQSA-N. The full InChI is InChI=1S/C25H17FN2O7/c1-2-33-22-13-15(12-20-25(30)35-23(27-20)18-8-3-4-9-19(18)26)10-11-21(22)34-24(29)16-6-5-7-17(14-16)28(31)32/h3-14H,2H2,1H3/b20-12+.
What are the key properties of [2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 476.42 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 2184671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).