[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate

C23H23NO6 — CID 6488448

IUPAC[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
SMILESCCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)ccc1OC(=O)C(C)C
InChIInChI=1S/C23H23NO6/c1-5-28-20-13-15(6-11-19(20)29-22(25)14(2)3)12-18-23(26)30-21(24-18)16-7-9-17(27-4)10-8-16/h6-14H,5H2,1-4H3/b18-12+
InChIKeyVJGSGRXGNLEHRQ-LDADJPATSA-N
MW409.44 g/mol
LogP4.00
Rot. Bonds7

About [2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate

[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate (PubChem CID 6488448) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
PubChem CID6488448
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
SMILESCCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)ccc1OC(=O)C(C)C
InChIInChI=1S/C23H23NO6/c1-5-28-20-13-15(6-11-19(20)29-22(25)14(2)3)12-18-23(26)30-21(24-18)16-7-9-17(27-4)10-8-16/h6-14H,5H2,1-4H3/b18-12+
InChIKeyVJGSGRXGNLEHRQ-LDADJPATSA-N
XLogP4.00
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate
CID 78414625
[2-ethoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 26475097
[2-ethoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4993000
[4-[(E)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 1004743
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 19663031
[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 6488436
[5-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 1012578
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4207172
[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 78414617
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 126015479
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate (CID 6488448) is [2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate is CCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)ccc1OC(=O)C(C)C.
What is the InChIKey of [2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate?
The InChIKey is VJGSGRXGNLEHRQ-LDADJPATSA-N. The full InChI is InChI=1S/C23H23NO6/c1-5-28-20-13-15(6-11-19(20)29-22(25)14(2)3)12-18-23(26)30-21(24-18)16-7-9-17(27-4)10-8-16/h6-14H,5H2,1-4H3/b18-12+.
What are the key properties of [2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate?
[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate has a molecular weight of 409.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 6488448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).