ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate

C21H18ClNO6 — CID 71832592

IUPACethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=C2N=C(c3ccccc3)OC2=O)cc1OC
InChIInChI=1S/C21H18ClNO6/c1-3-27-18(24)12-28-19-15(22)9-13(11-17(19)26-2)10-16-21(25)29-20(23-16)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyKNUSCKDHYKGRBM-UHFFFAOYSA-N
MW415.83 g/mol
LogP3.63
Rot. Bonds7

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

ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate (PubChem CID 71832592) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
PubChem CID71832592
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Nameethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=C2N=C(c3ccccc3)OC2=O)cc1OC
InChIInChI=1S/C21H18ClNO6/c1-3-27-18(24)12-28-19-15(22)9-13(11-17(19)26-2)10-16-21(25)29-20(23-16)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
InChIKeyKNUSCKDHYKGRBM-UHFFFAOYSA-N
XLogP3.63
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[2-chloro-6-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 979119
ethyl 2-[2-chloro-4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 19662603
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-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 78414641
ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662144
(4Z)-4-[[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662047
(4Z)-4-[[3-chloro-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663811
ethyl 2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 19664324
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 22110017
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2875433
(4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665663
(4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate (CID 71832592) is ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=C2N=C(c3ccccc3)OC2=O)cc1OC.
What is the InChIKey of ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is KNUSCKDHYKGRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-3-27-18(24)12-28-19-15(22)9-13(11-17(19)26-2)10-16-21(25)29-20(23-16)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 415.83 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 71832592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).