[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

C23H22ClNO5 — CID 19664470

IUPAC[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OCC
InChIInChI=1S/C23H22ClNO5/c1-4-6-20(26)29-21-17(24)11-15(13-19(21)28-5-2)12-18-23(27)30-22(25-18)16-9-7-14(3)8-10-16/h7-13H,4-6H2,1-3H3/b18-12-
InChIKeyVGFPHIONEQJNJW-PDGQHHTCSA-N
MW427.88 g/mol
LogP5.10
Rot. Bonds7

About [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (PubChem CID 19664470) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
PubChem CID19664470
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Name[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OCC
InChIInChI=1S/C23H22ClNO5/c1-4-6-20(26)29-21-17(24)11-15(13-19(21)28-5-2)12-18-23(27)30-22(25-18)16-9-7-14(3)8-10-16/h7-13H,4-6H2,1-3H3/b18-12-
InChIKeyVGFPHIONEQJNJW-PDGQHHTCSA-N
XLogP5.10
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 55.10
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-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-ethoxyphenyl] butanoate
CID 19662780
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662090
[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 78414618
[2-bromo-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19665374
[2-chloro-6-ethoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19665621
[2-chloro-6-methoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
CID 19674602
[2-chloro-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19667364
[2-chloro-6-ethoxy-4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3103940
[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenyl] propanoate
CID 19662291
methyl 2-[2-chloro-6-ethoxy-4-[(E)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 6488511
methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 71832583
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2875433

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The IUPAC name of [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (CID 19664470) is [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.
What is the SMILES notation for [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The canonical SMILES for [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is CCCC(=O)Oc1c(Cl)cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc1OCC.
What is the InChIKey of [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The InChIKey is VGFPHIONEQJNJW-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-4-6-20(26)29-21-17(24)11-15(13-19(21)28-5-2)12-18-23(27)30-22(25-18)16-9-7-14(3)8-10-16/h7-13H,4-6H2,1-3H3/b18-12-.
What are the key properties of [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate has a molecular weight of 427.88 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is sourced from PubChem (CID 19664470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).