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

C23H23NO6 — CID 78414617

IUPAC[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C=C2N=C(c3cccc(OC)c3)OC2=O)cc1OCC
InChIInChI=1S/C23H23NO6/c1-4-7-21(25)29-19-11-10-15(13-20(19)28-5-2)12-18-23(26)30-22(24-18)16-8-6-9-17(14-16)27-3/h6,8-14H,4-5,7H2,1-3H3
InChIKeyUWQSWXAIRJAVKH-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.14
Rot. Bonds8

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

[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (PubChem CID 78414617) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
PubChem CID78414617
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(C=C2N=C(c3cccc(OC)c3)OC2=O)cc1OCC
InChIInChI=1S/C23H23NO6/c1-4-7-21(25)29-19-11-10-15(13-20(19)28-5-2)12-18-23(26)30-22(24-18)16-8-6-9-17(14-16)27-3/h6,8-14H,4-5,7H2,1-3H3
InChIKeyUWQSWXAIRJAVKH-UHFFFAOYSA-N
XLogP4.14
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.14
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
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1129606
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 2687411
[2-ethoxy-4-[(E)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methoxybenzoate
CID 6174089
[2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 2299585
[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 6488436
[2-acetyloxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2687425
[2-ethoxy-4-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4993000
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19672659
[4-[(Z)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] propanoate
CID 19669653
[2-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 4207172
[2-ethoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 26475097

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The IUPAC name of [2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (CID 78414617) is [2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.
What is the SMILES notation for [2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The canonical SMILES for [2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is CCCC(=O)Oc1ccc(C=C2N=C(c3cccc(OC)c3)OC2=O)cc1OCC.
What is the InChIKey of [2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
The InChIKey is UWQSWXAIRJAVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-4-7-21(25)29-19-11-10-15(13-20(19)28-5-2)12-18-23(26)30-22(24-18)16-8-6-9-17(14-16)27-3/h6,8-14H,4-5,7H2,1-3H3.
What are the key properties of [2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?
[2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate has a molecular weight of 409.44 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is sourced from PubChem (CID 78414617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).