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

C25H17ClFNO5 — CID 126212634

IUPAC[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H17ClFNO5/c1-14-3-5-17(13-19(14)26)23-28-20(25(30)33-23)11-15-4-10-21(22(12-15)31-2)32-24(29)16-6-8-18(27)9-7-16/h3-13H,1-2H3/b20-11-
InChIKeyOCJXFUFTJOJOCJ-JAIQZWGSSA-N
MW465.86 g/mol
LogP5.36
Rot. Bonds5

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

[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 126212634) has the molecular formula C25H17ClFNO5 and a molecular weight of 465.86 g/mol. Its IUPAC name is [4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
PubChem CID126212634
Molecular FormulaC25H17ClFNO5
Molecular Weight465.86 g/mol
Exact Mass465.08
IUPAC Name[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H17ClFNO5/c1-14-3-5-17(13-19(14)26)23-28-20(25(30)33-23)11-15-4-10-21(22(12-15)31-2)32-24(29)16-6-8-18(27)9-7-16/h3-13H,1-2H3/b20-11-
InChIKeyOCJXFUFTJOJOCJ-JAIQZWGSSA-N
XLogP5.36
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 6520748
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126211254
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126203920
(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 6517015
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2933466
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 126012478
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6143304
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2936072
[2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate
CID 19669947
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19662654
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19664367

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate (CID 126212634) is [4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate is COc1cc(/C=C2\N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The InChIKey is OCJXFUFTJOJOCJ-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H17ClFNO5/c1-14-3-5-17(13-19(14)26)23-28-20(25(30)33-23)11-15-4-10-21(22(12-15)31-2)32-24(29)16-6-8-18(27)9-7-16/h3-13H,1-2H3/b20-11-.
What are the key properties of [4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate?
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 465.86 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 126212634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).