ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate

C21H18ClNO6 — CID 78414630

IUPACethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=C2N=C(c3cccc(Cl)c3)OC2=O)cc1OC
InChIInChI=1S/C21H18ClNO6/c1-3-27-19(24)12-28-17-8-7-13(10-18(17)26-2)9-16-21(25)29-20(23-16)14-5-4-6-15(22)11-14/h4-11H,3,12H2,1-2H3
InChIKeyBGUCOYKMNMYENJ-UHFFFAOYSA-N
MW415.83 g/mol
LogP3.63
Rot. Bonds7

About ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 78414630) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID78414630
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Nameethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=C2N=C(c3cccc(Cl)c3)OC2=O)cc1OC
InChIInChI=1S/C21H18ClNO6/c1-3-27-19(24)12-28-17-8-7-13(10-18(17)26-2)9-16-21(25)29-20(23-16)14-5-4-6-15(22)11-14/h4-11H,3,12H2,1-2H3
InChIKeyBGUCOYKMNMYENJ-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-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19670371
ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668128
2-[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 9312894
(4E)-2-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937218
2-[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 9313304
(4Z)-2-(3-chlorophenyl)-4-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 26496634
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
2-[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 22110250
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4691737
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411
(4Z)-2-(3-bromophenyl)-4-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19669807
[4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate
CID 4888838

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate (CID 78414630) is ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(C=C2N=C(c3cccc(Cl)c3)OC2=O)cc1OC.
What is the InChIKey of ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is BGUCOYKMNMYENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-3-27-19(24)12-28-17-8-7-13(10-18(17)26-2)9-16-21(25)29-20(23-16)14-5-4-6-15(22)11-14/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]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-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 78414630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).