methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

C21H17ClFNO6 — CID 71832583

IUPACmethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=C2N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OCC(=O)OC
InChIInChI=1S/C21H17ClFNO6/c1-3-28-17-10-12(8-15(22)19(17)29-11-18(25)27-2)9-16-21(26)30-20(24-16)13-4-6-14(23)7-5-13/h4-10H,3,11H2,1-2H3
InChIKeyIDNYZBPNELTYEX-UHFFFAOYSA-N
MW433.82 g/mol
LogP3.77
Rot. Bonds7

About methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 71832583) has the molecular formula C21H17ClFNO6 and a molecular weight of 433.82 g/mol. Its IUPAC name is methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
PubChem CID71832583
Molecular FormulaC21H17ClFNO6
Molecular Weight433.82 g/mol
Exact Mass433.07
IUPAC Namemethyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(C=C2N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OCC(=O)OC
InChIInChI=1S/C21H17ClFNO6/c1-3-28-17-10-12(8-15(22)19(17)29-11-18(25)27-2)9-16-21(26)30-20(24-16)13-4-6-14(23)7-5-13/h4-10H,3,11H2,1-2H3
InChIKeyIDNYZBPNELTYEX-UHFFFAOYSA-N
XLogP3.77
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

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-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668144
methyl 2-[2-chloro-6-methoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 78414640
methyl 2-[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19669908
methyl 2-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19669906
ethyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 979119
methyl 2-[2-ethoxy-6-iodo-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19665689
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663811
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670774
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19664470
(4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199388

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 71832583) is methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is CCOc1cc(C=C2N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is IDNYZBPNELTYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO6/c1-3-28-17-10-12(8-15(22)19(17)29-11-18(25)27-2)9-16-21(26)30-20(24-16)13-4-6-14(23)7-5-13/h4-10H,3,11H2,1-2H3.
What are the key properties of methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 433.82 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-6-ethoxy-4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 71832583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).