[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate

C28H24FNO6 — CID 126012478

IUPAC[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C28H24FNO6/c1-3-4-15-34-22-12-8-19(9-13-22)26-30-23(28(32)36-26)16-18-5-14-24(25(17-18)33-2)35-27(31)20-6-10-21(29)11-7-20/h5-14,16-17H,3-4,15H2,1-2H3/b23-16-
InChIKeyXOYDOVOKVXYMCF-KQWNVCNZSA-N
MW489.50 g/mol
LogP5.58
Rot. Bonds9

About [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate

[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 126012478) has the molecular formula C28H24FNO6 and a molecular weight of 489.50 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
PubChem CID126012478
Molecular FormulaC28H24FNO6
Molecular Weight489.50 g/mol
Exact Mass489.16
IUPAC Name[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C28H24FNO6/c1-3-4-15-34-22-12-8-19(9-13-22)26-30-23(28(32)36-26)16-18-5-14-24(25(17-18)33-2)35-27(31)20-6-10-21(29)11-7-20/h5-14,16-17H,3-4,15H2,1-2H3/b23-16-
InChIKeyXOYDOVOKVXYMCF-KQWNVCNZSA-N
XLogP5.58
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate
CID 126012806
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 3859759
[2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6737568
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6143304
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 126212634
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 126015479
[2-ethoxy-4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126212043
[2-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate
CID 3972924
(4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 75460195
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2933466

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate (CID 126012478) is [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate is CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(F)cc4)c(OC)c3)C(=O)O2)cc1.
What is the InChIKey of [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The InChIKey is XOYDOVOKVXYMCF-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H24FNO6/c1-3-4-15-34-22-12-8-19(9-13-22)26-30-23(28(32)36-26)16-18-5-14-24(25(17-18)33-2)35-27(31)20-6-10-21(29)11-7-20/h5-14,16-17H,3-4,15H2,1-2H3/b23-16-.
What are the key properties of [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 489.50 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 126012478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).