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

C26H20FNO6 — CID 3972924

IUPAC[2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCCOc1cc(C=C2N=C(c3ccc(F)cc3)OC2=O)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C26H20FNO6/c1-3-32-23-15-16(8-13-22(23)33-25(29)19-6-4-5-7-21(19)31-2)14-20-26(30)34-24(28-20)17-9-11-18(27)12-10-17/h4-15H,3H2,1-2H3
InChIKeyLVDGFSQZDQVQNA-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.80
Rot. Bonds7

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

[2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate (PubChem CID 3972924) has the molecular formula C26H20FNO6 and a molecular weight of 461.45 g/mol. Its IUPAC name is [2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate
PubChem CID3972924
Molecular FormulaC26H20FNO6
Molecular Weight461.45 g/mol
Exact Mass461.13
IUPAC Name[2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCCOc1cc(C=C2N=C(c3ccc(F)cc3)OC2=O)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C26H20FNO6/c1-3-32-23-15-16(8-13-22(23)33-25(29)19-6-4-5-7-21(19)31-2)14-20-26(30)34-24(28-20)17-9-11-18(27)12-10-17/h4-15H,3H2,1-2H3
InChIKeyLVDGFSQZDQVQNA-UHFFFAOYSA-N
XLogP4.80
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-methoxybenzoate
CID 3930547
[2-ethoxy-4-[(E)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate
CID 6174089
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 3859759
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2933466
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 126015752
[2-ethoxy-4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126212043
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4543787
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 126012478
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4207172
[2-ethoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 26475097

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate (CID 3972924) is [2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate is CCOc1cc(C=C2N=C(c3ccc(F)cc3)OC2=O)ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate?
The InChIKey is LVDGFSQZDQVQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNO6/c1-3-32-23-15-16(8-13-22(23)33-25(29)19-6-4-5-7-21(19)31-2)14-20-26(30)34-24(28-20)17-9-11-18(27)12-10-17/h4-15H,3H2,1-2H3.
What are the key properties of [2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate?
[2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate has a molecular weight of 461.45 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 3972924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).